Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. nsc opud,tetasto ea tmcmie ihohraos sal,hlgn edn othe to leading usually, atoms, have other [5–13] with Workers combines of atom species. presence metal electronegative transition the of the to number compounds, due such larger states In of relatively oxidation type with such variable combine investigated having thoroughly to atoms able metal are transition orbital, However, as valency. termed fixed aptly (3.617 were atom The central they to a behavior, corresponding of like [5] consist general EA The display atomic [6]. highest to devices the [4,5], storage than compounds energy higher other efficient and of salts designing novel future agents of is in oxidizing formation moieties useful × as the these be act in electronegative to of NHEMs role non–halogen expected structure active properties. in also an novel interest are play and increased and [1–3], applications an reactions diverse shown chemical their has in to community due scientific (NHEMs) the moieties times, recent In Introduction the 1. of members successive mind. in in applications CN industrial attached over their Pt(CN) charges keeping of of out capability delocalization carried forming the on salt is and analysis Pt(CN) properties of Focus band superhalogen Additionally, energy analyzed. been HOMO–LUMO reactivity. also set atom. as basis Pt(CN) Pt well SDD of for as whereas, energies moieties, used stability dissociation CN was and for potential frequencies implemented core vibrational was effective gaps, set relativistic basis 6–311+G(d) Stuttgart/Dresden calculations, with calculations of supplemented theoretical Pt(CN) accuracy involves the of study improve forms The to anionic formalism. order chemical and quantum neutral the both under investigated for been have atom (Pt) platinum Pt(CN) of properties superhalogen Unique Abstract 2020 28, April 5 4 3 2 1 Shukla Rasheed study Tabish DFT A superacids: and supersalts properties Pt(CN) superhalogen of the on investigations chemical Quantum . SSktPs rdaeCollege Graduate Post Saket KS Dodoma of University The University GLA University Najran University Munjal BML v lcrnant E)o uhceia pce a rdce yGte n odrv[]t eeven be to [7] Boldyrev and Gutsev by predicted was species chemical such of (EA) affinity Electron n s v = n lc lmnsaecpbeo idn ihalmtdnme feetoeaieaosdet their to due atoms electronegative of number limited a with binding of capable are elements block 3 pce.Rlal o–otivsiain nsprcdt rpriso soitdpooae pce aeas been also have species protonated associated of properties superacidity on investigations low–cost Reliable species. m ia Singh Vijay , + 1; n v n 1 hmo Siddiqui Shamoon , opee ( complexes snra aec ftelgn tmand atom the of valence normal is 4 n no Pandey Anoop and , , hc samtlcrepnigto corresponding metal a is which N where, , n superhalogens opee ( complexes n n sn est ucinlter DT ihtehbi ucinlBLP In B3LYP. functional hybrid the with (DFT) theory functional density using N –)adteraiiyt omnew form to ability their and 1–6) = 2 ni Kargeti Ankit , ersnstecodnto ubrstsyn h relation the satisfying number coordination the represents n –)cnann ynd C)pedhlgnmite on with bound moieties pseudohalogen (CN) containing 1–6) = 5 otiigtasto ea tm stecnrlatom central the as atoms metal transition containing 1 n opee aebe acltdt netgt hi relative their investigate to calculated been have complexes 1 aiatShrivastav Ravikant , superhalogens s v m or smxmlvlneo h eta atom central the of valence maximal is d lc lmnso h eidctable. periodic the of elements block ± .0 V.Det hi ability their to Due eV). 0.003 These . superhalogens 1 Dharmesh , n opee have complexes usually N d . Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. clmlaetre ssprcd 2–9.Oa ta.[0 eetefis cetsst eotsnhsso a of synthesis report to scientists first the were for [30] 300 change al. than energy lesser et [26]. (SbF values kcal/mol) Olah free deprotonation (302.2 for [27–29]. Gibbs’ (FSO more change superacids sulfuric of energy superacid technically as pure free terms A of termed Gibbs’ in that having are to compounds [22,23]. kcal/mol described compared measure, superacids is as general lower as a superacid be As compounds of should that which designating strength than [24,25] while the (H greater deprotonation standard be for function to the acidity description [20] be Hammett accurate anions Gillespie by to the pseudohalogen compared described and considered of as was stable combinations acid is superacids more are sulfuric of are groups Acidity 100% anions chemical [19]. of whose such nucleus etc. hydrogen to OCN, the corresponding SCN, and CN, Superacids as towards to nucleus such halogens. efforts hydrogen their species to with concentrated combine pseudohalogen to particularly of able have group, study be [18] chemical monovalent Workers must the bound also [16,17]. strongly and a acid anion, charged be pseudohalogen–hydrogen polyatomic singly should form a form it for to that, criteria ability is a The the pseudohalogen have during a must [16,17]. predicted unchanged as conditions who classified remains certain [14], be Birckenbach satisfy bonding by to and whose 1925 characteristics in like atoms that halogen introduced more have was to to or they pseudohalogens similar leading that two of behavior concept electron of chemical The extra constituted display an reaction. are compounds chemical acquire They just these can Hence, [14,15], [14,15]. species ions halogens ions. these negative charged of nature, negatively stable electronegative of form their formation to to the capability Due the halogens. have the that like finding polyatomic towards are the Pseudohalogens directed satisfy are also which efforts combinations, research atomic [7]. Current alternate criteria involving species. configurations electronegative structural novel bound strongly of formation fdslyn uehlgnpoete 3.Smnae l 1]hv xlrdtespraoe rprisof properties LiX superhalogen of the properties explored the probability have predict greater [15] have to al. hence, their culations and et to (VDE) Samanta pseudohalogen due energy [3]. CN detachment superhalogens Au(CN) vertical properties the in of containing superhalogen values use Molecules displaying high elements. for having of various researchers be with to to combine found interest to are containing particular ability pseudohalogen of and nucleus. use structure hydrogen is still simple with to CN is them maybe ligand Research interacting strategy pseudohalogen by [29,39–41]. alternate The superacids science An designing medical superacids. and for in catalysis superhalogens better the useful new metal for in transition of are search application exploration which have the the superacids those in Such in particularly ongoing bases. engaged weak compounds actively very of are with [26,31–38] synthesis even Researchers react (HSbF can [25,26]. acid which fluoroantimonic superacid superacids Currently, strongest superacids. the of be criteria to the satisfies and hydrocarbons ai e 4–1 a sdfrC oeis okr 5,3 aeue iia praht efr geometry 6–311+G(d) perform to whereas, approach atom, similar used Pt have [52,53] for supplemented Workers [47,48] moieties. used CN set was for basis used potential SDD was core [45,46]. [49–51] B3LYP set effective basis with relativistic [43,44] Stuttgart/Dresden DFT with utilizing performed Pt(CN) were on in–depth superacids the calculations with chemical deals Quantum also It details superhalogens. superhalogens. Computational of produce 2. Pt(CN) atom formation Pt of to of the properties Cl interactions the to the and of whether theo- F study study Previous moieties to theoretical with aims [15]. combine CN work current synthesis can pseudohalogen the chemical atom investigation, with of Pt in line appa- that involved this provides heavy–duty with shown chemists superacid Continuing of have of for su- necessity [42] analysis useful predict the and investigations Experimental prediction maybe to accurately retical Computational superacid. due that to them. proposition corresponding ability information handling difficult of their in important a required traits is is expertise other calculations and superacid and such ratus such strength of of the benefit assessment with laboratory major along A properties, group. perhalogen CN the represents X 5 n urslui cd(HSO acid fluorosulfuric and ) n sn hoeia acltos mcynk ta.[8 aeused have [18] al. Smuczy´nska et calculations. theoretical using 3 H · SbF 5 nw s“ai cd.I a opsdo itr fatmn pentafluoride antimony of mixture a of composed was It acid”. “magic as known ) 3 )i h oa ai f11 thsteaiiyt neatwt even with interact to ability the has It 1:1. of ratio molar the in F) 2 ¯ n NaX , n ( n opee n hi orsodn ueslsadsuperacids. and supersalts corresponding their and complexes –)cmlxsadtercrepnigsprat and supersalts corresponding their and complexes 1–6) = 2 ¯ BeX , 2 3 ¯ 0 MgX , ob oe hn–2[02] ufrcacid Sulfuric [20,21]. –12 than lower be to ) 3 ¯ CaX , binitio ab 3 ¯ BX , 4 unu hmclcal- chemical quantum ¯ n AlX and , 6 sconsidered is ) superhalogen 4 ¯ where, , Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. httebnigbtenP n ssrne nvria r scmae otehrzna side–arms. horizontal the to compared Au(CN) as studying arm while implies vertical [15] It this A. in al. in 1.87 et stronger angle was Samanta is structure bond by T–shaped C C–Pt–C made of enclosed and been arm have The Pt vertical observations A. in between Similar bond 1.98 bonding Pt–C to the of equal length that further were However, structure acquire 158.6o. was T–shaped to Pt(CN) arm the In ability T. of any Pt letter arms without free with of horizontal shape binds shell in the it closed length Pt(CN) in when of approximately a bond unaffected Optimization are forming C–N Pt(CN) (PES). is Pt(CN) of surface moiety of energy value in CN case potential calculated of +1 the structure the state In the with oxidation that charge. agreement has Pt(CN) inferred in in Pt be bonds are may C–N atom. values it of These Hence, length A. moiety. the Pt(CN) CN 1.18 that of – 1 geometry Figure 1.16 work. obtained from this range final observed in The be included re–optimized may been structure. then It has energy was state minimum complex triplet stable The in a 1S). optimization providing (Figure after sheet state information triplet Supporting the to the in similar aims in structure provided also a as investigation to fragment present defaults (PtF facts, geometry 6 the Pt(CN) these of minimization, of order state view higher oxidation In higher of ( in complexes stability unstable. Pt the is of exploring [Xe] it compound i.e., at however, A Pt, [58], of [57]. synthesized configuration catalyst chemically electron was Adams’ complexes, it as these known 2, In also and lengths. 1 bond Figures and comparing Pt(CN) angles 4f On bond of in lengths. forms variations bond anionic some the the with that along observed complexes anionic PtF corresponding of their those to similar initial ( The complexes the ligand. neutral atom using pseudohalogen optimized Pt primarily (CN) were is cyanide with through investigation ligands containing bonded is present species lower Pt(CN) the directly one of molecular has structures Hence, of (PtCN) is other geometrical (PtNC). study cyanide moiety The complex platinum the cyanide iso–cyanide CN Pt–C[?]N. towards that platinum platinum Pt focussed indicate of producing to isomers of with atom Pt compared these as interacts formation with N on energy which the studies bonds where, Optimization ligand moiety through cluster, Pt–N[?]C. ambient CN iso–cyanide is forming an of platinum them atom is of of C moiety creation One which, (CN) mechanisms. in cyanide well–known complex, The two [55]. Pt(CN) through software of atom structures 6 probable GaussView all the investigation, present the In discussion Pt(CN) and to Parameters Result corresponding orbitals. 3. by superacids the and generated in supersalts files contributions complexes. by of output (%) calculated of properties the percentage also the reactivity elemental utilizes probing the chemical program for determine The the relevant to Pt(CN) program. determining of [54] [56] package orbitals in 2.2 software various LUMO role GaussSum to and element important the HOMO each The using an by software. play contribution [55] 6 and (%) which GaussView Percentage neutral orbitals the of using frontier structures by optimized visualized are were between (LUMO) difference orbital energy molecular Pt(CN) the of calculating forms by anionic software. obtained [55] were 6 technique. values GaussView (LCAO–MO) EA Pt(CN) the orbital of using structures by orbital–molecular energy analyzed atomic minimum were the of possible structures using all combination investigation, out linear current carried the In were utilizing calculations [54] All package results. better obtaining optimizations 14 5d 9 6s 1 n rvdsanra aec f1wihcnece po4a bevdi ltnmdoie(PtO dioxide platinum in observed as 4 upto exceed can which 1 of valence normal a provides < ) ntecs fPt(CN) of case the In 4). asin16W Gaussian n –)aesoni iue1 twsosre htteecmlxshv structures have complexes these that observed was It 1. Figure in shown are 1–6) = n n n PtCl and opee.Hgetocpe oeua ria HM)adlws unoccupied lowest and (HOMO) orbital molecular occupied Highest complexes. 2 n ope,abn tutr a on orpeettegoa iiu on minimum global the represent to found was structure bent a complex, otaepcae[4 sdsusdi olwn section. following in discussed as [54] package software asin16W Gaussian eta opee ( complexes neutral n ( n –)cmlxs[2.Fgr ipasotmzdgoere of geometries optimized displays 2 Figure [42]. complexes 1–6) = 6 piiainsuyi h ige tt eel htatrenergy after that reveals state singlet the in study optimization , n opee aegoere iia onurlcmlxswith complexes neutral to similar geometries have complexes n otae[4.Tefia piie tutrso Pt(CN) of structures optimized final The [54]. software opee 4[?] (4 complexes 3 3 n ope,lnt fP– od,wihaepr fthe of part are which bonds, Pt–C of length complex, –)cnann hs ynd C)pseudohalogen (CN) cyanide these containing 1–6) = 3 n Pt(CN) and n n yeo Pt(CN) of type 4 = opee ( complexes n 3 ? )i diint h oe order lower the to addition in 6) [?] opee rvd tutrswhich structures provide complexes - n n n n opee eemdle.The modelled. were complexes opee eeal isi the in lies generally complexes opee a eemndby determined was complexes –)wr oeldusing modelled were 1–6) = asin16W Gaussian n n opee.I h case the In complexes. ope n NC=CN and complex n 6 opee were complexes a lobeen also has ) asin16W Gaussian software 2 n 6 ) Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. = η ( the hardness using absolute by of studied been values also Pt(CN) has increasing complexes anionic with and complexes pathway. neutral neutral CN that indicates in 1 dissociation Table of Analysis Δ hr,teE au hw narp oeig eito nE au rmtegnrltedi aeof case in trend general the from value EA in Deviation lowering. PtF abrupt of Pt(CN) an values in shows EA increases value the Pt(CN) moieties EA with for cyanide the obtained comparable of was where, be number eV to the 7.922 of found as value values also EA Pt(CN) are highest assign values The safely EA [42]. to Their authors superhalogens. the of allows observation withdraw Pt(CN) to This of them values atom. enables EA which that, EA, 5 high Figure have moieties CN The Pt(CN) Pt(CN) ( the of formation 5. in values the Figure Pt EA to in from leading of plotted electrons variation electron been investigation, an has current accept moieties the to CN capability In its anion. represents Pt(CN) an compound of sheet. differentof a (PDOS) information of the (EA) Supporting spectra for affinity of states Electron values (F) of contribution – density 2S(A) atomic partial towards Figures % atoms corresponding in N calculated depicted The and The ( C 2. Pt, complexes Table complexes. of neutral in contribution the shown (%) of percentage are the HOMO complexes determine and to LUMO used been the has program [56] Pt(CN) 2.2 that, observed be may hardness respectively. it (LUMO) figure, of orbital the variation molecular lyzing the unoccupied lowest 3 and Figure (HOMO) Using orbital molecular of occupied highest value highest the having equation, above In Δ expressions: hnesrsetvl.Dsoito nrisfrnurladainccmlxsaedntdb h terms the by denoted are complexes anionic and neutral and for energies Dissociation respectively. channels hc,pasa motn oei enn h nlsrcueo ope.Teehbiie riaso Pt Pt(CN) of of orbitals formation hybridized the These Pt(CN) to into leading complex. fragmentation Pt(CN) plane +6 of of vertical of Pt–C structure state stabilities in of oxidation final Relative bond lengths an the Pt–C display bond defining whereas, to complex, in Pt(CN) ability A, this role Similarly, of the 2.01–2.04 have case important In range the 95.6deg. an the In plane. plays of in A. this which, angle varies 1.92 to plane C–Pt–C of vertically horizontal The length associated attached has the 172.1deg. an is of in with value moiety lying a A CN bonds has 1.92 fifth angle of C–Pt–C the structure, enclosing lengths this whereas, the In have and other. bonds A each 2.01 C–N to Pt(CN) of respect of with lengths pair have angles structural certain bonds other at in C–N inclined of differences are pair These bonds Pt(CN) one C–N The 2). the complex. which (Figure entire in 172.8deg the geometry over be delocalized to is found electron was angle Pt(CN) bond of parameters C–Pt–C whereas, A, Pt(CN) 2.01 of structure anionic of n E E ? )so Avle rae hnE au fclrn Fgr ) tmyas eosre from observed be also may It 5). (Figure chlorine of value EA than greater values EA show 2) [?] n n Δ ( ¯ – = ε E LUMO 5 n – = ope lodenthv ymtyadi ossso orC oeisligi oiotlplane, horizontal a in lying moieties CN four of consists it and symmetry have doesn’t also complex 5] h OOadLM lt fPt(CN) of plots LUMO and HOMO The [59]. ¯ { E[Pt(CN) epciey al rsnstevle of values the presents 1 Table respectively. { E[Pt(CN) – ε HOMO η η n n sdfie yteepeso [42] expression the by defined is ) 3 ersnsamauefrdtriigsaiiyo hmclcmlxs h complex The complexes. chemical of stability determining for measure a represents –)dntn h otiuino ieetaosi h oeua riasare orbitals molecular the in atoms different of contribution % the denoting 1–6) = /.(3) )/2. n Pt(CN) and E[Pt(CN) – ] n ¯ n E[Pt(CN) – ] η –1 sepce ob otstable. most be to expected is Δ n 3 N n Pt(CN) and CN, + E ,lnt fP– od ntehrzna rso –hpdsrcuewere structure T–shaped of arms horizontal the in bonds Pt–C of length -, n η opee a edtrie ycluaigterdsoito nrisfor energies dissociation their calculating by determined be can complexes n opee,poiigi ihapstv hre ec,Pt(CN) Hence, charge. positive a with it providing complexes, ihrsetto respect with 3 aus(Ncanl xii eea rn fscesv eraefor decrease successive of trend general a exhibit channel) (CN values n opee a eepandb h atta,i noi om h extra the form, anionic in that, fact the by explained be may complexes - n–m opee with complexes n–m E[(CN) – ] 6 rnil fmxmmhardness maximum of principle inner , ¯ n E[(CN) – ] xetfrtecs of case the for except , n 6 n m a eacrandfrnurlPt(CN) neutral for ascertained be can d ope sms tbea e the per as stable most is complex –2 4 ] n uselcmie ihtevalence the with combines subshell } Δ , (CN) + ? ,aehge hnee wc h Avleo Cl of value EA the twice even than higher are 5, [?] m 6 m E n ope r hw nFgr .TeGaussSum The 4. Figure in shown are complex ] , (1) 1,2 = 4 and } , ope Fgr )ehbt itre square distorted a exhibits 1) (Figure complex ε n m 2 HOMO 6 hc r emda Nad(CN) and CN as termed are which , Δ opee,ecp o h aeo Pt(CN) of case the for except complexes, n iue5sosa nraigtedo EA of trend increasing an shows 5 Figure . , (2) 1,2 = E opee r ngnrlsal towards stable general in are complexes n n opee with complexes ¯ and acltdb tlzn h following the utilizing by calculated n ε n .Rltv tblt fthese of stability Relative 4. = 5] codn oti principle, this to According [59]. opee esstenme of number the versus complexes LUMO ersn h nrisof energies the represent n rnil fmaximum of principle ? otecategory the to 2 [?] 6 complex. n s opee.Ana- complexes. and n p n complexes complexes subshells, 2 decay Δ E 4 n n , Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. rqece,bnigeege n OOLM as rqece orsodn oaltenra modes normal [Pt(CN) the of mode all normal energy to analyzing binding to by corresponding The determined Frequencies adjacent was stability. values. dimer gaps. were higher of real LUMO HOMO–LUMO Stability CN have and had and respectively. HOMO and configuration energies 7 corresponding and first binding both Pt and 6 frequencies, the of dimer that Figures of planes that complex in constraint configuration shown configuration, observed one stable are the second was of plots this the it of under atom In structure optimization, Pt other geometrical versa. geometry the Optimized each vice After that to and this manner other. complex perpendicular a probe each other such to set the in order of were other moieties In complexes each CN to to dimers. parallel closer form was positioned to were able complexes be both also Cl Pt(CN) must as of they dimer such Pt(CN) halogens, molecules of of diatomic platinum behavior aspect form Pt(CN) state chemical to of this the combine value In can mimic EA unstable. atoms thus, be halogen and to Single trend Pt(CN) considered general Hence, and the nature. rare unstable than is to higher lowered. due Pt value electron for an EA accepting +3 an of state capability oxidation higher have The compounds +4. and +2 Pt(CN) F rae scmae otecrepnigvle fH–Pt(CN) of values corresponding the to compared as greater [?]G of HSbF values superacid the that [H observed [?]G G be of may value it The K. 298.15 at where, ([?]E [?]G gap Δ band 3. Table energy in [?]G HOMO–LUMO listed Gibbs’ the of if are in values superacids, changes species of calculated the category The the calculating in by supera- be [27–29]. of obtained to strength be species relative molecular can of a superacid consider prediction a for ([?]G for tool GPA energies a (GPA). free as acidity accepted in gas–phase widely atom is been Pt cids has which central concept molecule. the important cyanide with An free H–Pt(CN) interacts in species weekly bond moiety the C–N of HCN in length that bond conclusion H–CN the of H–Pt(CN) to length Bond observations These bond. Pt–CN with Pt(CN) n H–Pt(CN) hydrogenated comparison of these structures in In optimized increased These 10. structures. HOMO Figure minimum that in energy reveals corresponding KF of the site. case for Pt(CN) K the hydrogenated to of of for contribute LUMO properties study LUMO Superacidity and Similar however, that HOMO site, atom. predicted displays K K 9 analysis the to Figure over mode contribute except stable. Normal doesn’t complex, be 8). supersalt to entire (Figure expected the is position Pt(CN) supersalt K– side the supersalt a so, the to real, position were original frequencies all its from displaced dimer. be entire the Pt(CN) over to of distributed provided supersalts are of they nature that Pt(CN) the and is understand 7) to (Figure order orbitals In LUMO and HOMO the from noted 2 G –,le nterne09 1.0 – 0.99 range the in lies 2–6, = oeue(.1e)adas h idn nryo (PtF of energy binding the also and eV) (1.21 molecule depro depro Δ 4 = eoe h hnei ib’fe nrywihicue hra nhlyadetoyterms entropy and enthalpy thermal includes which energy free Gibbs’ in change the denotes G ab nesodfo h atta ltnmhsgnrltnec oeiti xdto states oxidation in exist to tendency general has platinum that fact the from understood maybe au fH of value n Δ 4 asin16W Gaussian ntepooae Pt(CN) protonated the In . a tde.A nta emtycnitn fKao lcdaoeteP tmo Pt(CN) of atom Pt the above placed atom K of consisting geometry initial An studied. was [Pt(CN) G 6 4 s255ka/o 2] h [?]G The [27]. kcal/mol 255.5 is n uehlgn a odce ycosn w nta emtis ntefis configuration, first the In geometries. initial two choosing by conducted was superhalogens depro uehlgn,teatoshv osdrdtets aeo Pt(CN) of case test the considered have authors the superhalogens, 2 SO u odpooainceia ecin n sdfie s1/[?]G as defined is and reactions chemical deprotonation to due ) 4 n 4 322ka/o)[6.I a lob oe ht [?]G that, noted be also may It [26]. kcal/mol) (302.2 nti gr,i a eosre htbt OOadLM r pedover spread are LUMO and HOMO both that observed be may it figure, this In . ¯ + ] otaefrotmzto.Atrgoer piiain tmwsfudto found was atom K optimization, geometry After optimization. for software Δ + depro 63ka/o a entknfo ieaue[76] rmTbe3, Table From [27,60]. literature from taken been has kcal/mol –6.3 = ] [H G ,wihi oprbewt h odlnt fHC nfe state. free in H–CN of length bond the with comparable is which A, ˚ + a encluae yuiiigteblwmnindequation: mentioned below the utilizing by calculated been has – ] n pce,bn egho – odi loteult h bond the to equal almost is bond C–N of length bond species, Δ depro n [H–Pt(CN) G opee,bn egho tCHbn a on ohave to found was bond Pt–CNH of length bond complexes, n depro 4 o H–Pt(CN) for opee ersne sH–Pt(CN) as represented complexes ] 2 s23 V hc sgetrta h idn nryof energy binding the than greater is which eV, 2.37 is 5 au fHSbF of value n n 4 uehlgncmlxs neato ewe K between interaction complexes, superhalogen 5 ) ,(4) ], 2 n H–Pt(CN) and .. .2e 4] nitrsigpitt be to point interesting An [42]. eV 1.72 i.e., n when , 6 s769 clmlad461 kcal/mol 4.6611 and kcal/mol 7.6492 is n depro gap – r oe scmae to compared as lower are 2–6 = 2 F , n [?]G and ) 4 6 au sls hn30kcal/mol 300 than less is value epciey ec,teetwo these Hence, respectively. ncmaio per obe to appears comparison in 2 t.Sne superhalogens Since, etc. , depro n au ftestrongest the of value depro aebe analyzed been have , 4 netgto on Investigation . depro o H–Pt(CN) for n Researchers . r displayed are 3 displays n 4 for , was n Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. oeta o tao.Teecmlxsehbtscesvl nraigE ausfricesn ausof Pt(CN) values of increasing Pt(CN) property for for values eV Superhalogen EA core 7.922 chlorine. effective increasing of of successively relativistic value value exhibit Stuttgart/Dresden peak with complexes a supplemented These reaching set , atom. basis Pt SDD for the potential with along moieties, CN Pt(CN) of behavior Superhalogen Conclusions 4. [62]. Ratner by described as relationship coefficient correlation The (1/[?]G GPA form: the in expressed 1 .Brlt,G uir .Se,W .CselJ. .Cao,J uzneg .Zemva, B. Munzenberg, J. Arnold, Chacon, F. L. [2] Jr., Casteel J. W. Shen, C. 1995 Lucier, G. Bartlett, N. [1] interest. References of conflict no declare authors The (Young Grant Interest Research of Up Start Conflict for India, of Government SERB–DST, Scientist). acknowledges Rasheed Tabish Dr. Information Funding HSbF Pt(CN) superacid strongest the to for Pt(CN) superacids reacting a by Pt(CN) as synthesized K–Pt(CN) of be of dimer can energy in binding salt bonding The of nature dimer. The halogen ligands. pseudo CN attached between line corresponding fit best of the that for exist as to found same is are relationship linear parameters a (1/[?]G structural 12, GPA Figure whose In [25]. compounds geometries neutral anion optimized of energies point single E[Pt(CN) where, nodrt usataetecretivsiain orlto lto P cluae s1/[?]G as E[Pt(CN) (calculated = GPA Pt(CN) of VDE of of nature VDEs 12. plot the Figure in correlation that shown as investigation, fact drawn current the the reinforces HCN substantiate It H–Pt(CN) the H–Pt(CN) to except for complex. complex order entire plots complete In the HOMO–LUMO the almost the over covers electrovalent. HOMO 11, spread is that, Figure is bonding observed In LUMO is it however, band plots, superacids. portion, these energy order From HOMO–LUMO even shown. of previous are analysis than through greater predicted are be can ( species gap molecular of reactivity chemical Pt(CN) anions superhalogen auso H of values [?]G H–Pt(CN) viz. superacids depro Δ , 71 E n gap - auso H–Pt(CN) of values 163–164. , nosaefudt xii ierrltosi ihcreaincoefficient correlation with relationship linear a exhibit to found are anions n 2 auspoie nTbe3 ti neetn ont that, note to interesting is It 3. Table in provided values ) SO pce essvria eaheteeg VE fcrepnigPt(CN) corresponding of (VDE) energy detachment vertical versus species depro depro Nature 4 2] HNO [26], n 10 x ) 10 x ) n ¯ n ] SP ] Opt –,wt H–Pt(CN) with 2–6, = 1980 –2 –2 E[Pt(CN) – i eV (in ersnstettleeg fotmzdain n E[Pt(CN) and anions optimized of energy total the represents 5 .99 D 5.96849. + VDE x 0.39898 = r 3 n H–Pt(CN) and , 2]adHl[56] ec,cnieigteersls tmyb rpsdthat, proposed be may it results, these considering Hence, [25,61]. HCl and [26] n .84cluae o h ierrltosi ugssasrn oiielinear positive strong a suggests relationship linear the for calculated 0.9834 = 284 ¯ n –1 for 6 with fH–Pt(CN) of ) n P (1/[?]G GPA . 610–611. , n opee a tde sn F(3Y)ad631Gd ai e for set basis 6–311+G(d) and DFT(B3LYP) using studied was complexes n ¯ – r lofudt elwra oprdt h corresponding the to compared as lower be to found also are 2–6 = n ] Opt –,cnb sdt eeo e ls fsprcd.Relative superacids. of class new a develop to used be can 2–6, = 6 , r rdce ob togrta h togs ueai HSbF superacid strongest the than stronger be to predicted are 4 5 n ihK H–Pt(CN) K. with ¯ n H–Pt(CN) and 6. n depro pce n D i V fcrepnigPt(CN) corresponding of eV) (in VDE and species noshv encluae yuigtefloigequation following the using by calculated been have anions h Ao Pt(CN) of EA The 4 slre hnta fK ugsigta e ls of class new a that suggesting KF of that than larger is n fH–Pt(CN) of ) 6 opee sbsdo eoaiaino hre over charges of delocalization on based is complexes 6 rdce ob tograisa compared as stronger be to predicted n hmclseisaeepce obehave to expected are species chemical n 6 ueaisadVEo corresponding of VDE and superacids ope smr hndul h EA the double than more is complex Δ E 4 gap a on ob iia ota of that to similar be to found was auso d re superacids order odd of values r n 0.9834. = ¯ n .Fur Chem. Fluor. J. noshsbeen has anions ] SP eoe the denotes n depro - anions of ) 6 n 5 . Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. 1]M .Shle,R .Cmtn .S Ceederbaum, S. L. Compton, Jena, N. P. R. Rao, Scheller, Wang, K. K. S. B. M. L. Khanna, [10] Wang, N. B. S. X. Gutsev, Jena, L. P. G. Rao, [9] K. B. Gutsev, L. G. Boldyrev, [8] I. A. Gutsev, L. G. [7] 3]G hn,B hn .Radom, L. Chan, B. Zhong, G. [34] Radom, L. Senger, Schrader, S. S. [33] Steiger, T. Otto, H. A. Peel, [32] E. T. Gillespie, J. R. Schlosberg, [31] H. Yin, R. B. Olah, Zhao, A. R.–F. G. Li, [30] J.–F. Xu, W.–H. Zhou, F.–Q. Skurski, [29] P. Anusiewicz, I. Czapla, M. [28] Mishima, M. Skurski, Sonoda, P. Czapla, T. M. Leito, [27] I. Koppel, I. Burk, P. 5114–5124. Koppel, A. Misra, I. N. [26] Kumar, A. Srivastava, K. Misra, A. Paulson, N. [25] F. Kumar, J. A. Srivastava, Deakyne, K. A. A. C. [24] Dale, F. 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Data may be preliminary. –)cutr epcieycluae ycmiaino F BLP ehdadped ai set. basis pseudo and method (B3LYP) DFT of combination by calculated respectively clusters 1–6) = b a Pt(CN) C Pt(CN) Pt(CN) HOMO LUMO Pt(CN) Pt(CN) Pt(CN) Pt(CN) Pt(CN) of forms neutral Species in orbitals frontier in N and C – Pt, of contribution Percentage 2. Table cluster Pt(CN) Anionic 0.1717 Pt(CN) cluster Pt(CN) Anionic Pt(CN) cluster Pt(CN) Anionic Pt(CN) cluster Neutral cluster Neutral Species cluster Neutral eV) (in energies Dissociation 1. Table Ratner, and B. Standards [62] of Institute National Eds.; Database MD, Linstrom, reference Gaithersburg, J. Standard Technology, P. NIST Mallard, in G. Data W. Energetics 69; Ion Number Negative In Bartmess, E. J. [61] 10081. Pearson, Malm, G. G. R. J. [59] Claassen, H. H. Weinstock, B. [58] otiuin rmP,CadNaosi h rnirobtl fnurlfrso Pt(CN) of forms neutral of orbitals frontier the in atoms N rounded. and been C Pt, from contributions Rashin, A. A. Burt, K. S. Tawa, J. G. Topol, A. I. [60] on rusfrhge ( n higher for groups Point α and 6 5 4 3 2 6 5 4 3 2 β ee oapaadbt oeua riascrepnigt netitdcalculations. unrestricted to corresponding orbitals molecular beta and alpha to refer .Tre.Ma.Aa.Mark. Anal. Meas. Target. J. c.Ce.Res. Chem. Acc. riasSymmetry orbitals Frontier channel] dissociation Δ UOHM C HOMO C LUMO C HOMO LUMO HOMO C LUMO C HOMO LUMO HOMO LUMO Pt(CN) Pt(CN) Pt(CN) Pt(CN) Pt(CN) -0.1240 -0.0667 -0.0402 -0.0033 0.0866 0.0510 0.0552 0.1083 0.0818 0.1452 E n e)[CN (eV) > )vle r ae ob C be to taken are values 3) 1997 1993 . Δ channel] dissociation [(CN) Δ E 1 1 1 s 1 [?]v E n n and , (eV) 26 2 2009 Δ .A.Ce.Soc. Chem. Am. J. 250–255. , E a n , 9 17 ¯ .Py.Ce.A Chem. Phys. J. fvrosfamnso Pt(CN) of fragments various of 139–142. , 1 o tutrlotmzto purpose. optimization structural for Species 71 33 951 29 6 18 N 37 33 0( 44( 12 39 8( 44( C 12 37 33( 49( 82 43 30( 82( Pt contribution % α α ,0( ), 4( ), α α α α α α ,10( ), 12( ), 35( ), 29( ), 81( ), 100( ), β β ¯ 6 5 4 3 2 ¯ ¯ ¯ ¯ ¯ ) ) 1957 β β β β β ) ) ) ) ) β ) b,c , 1997 79 5832–5832. , Δ channel] dissociation 40( 42( 22( 27( contribution % – 0.2028 54( 27( 27( 12( -0.0538 -0.0114 0.0319 0.1043 0.1449 0.0577 0.1188 0.1000 0.1621 0.1724 , E 101 α α α α α α α α n ,43( ), 43( ), 21( ), 14( ), ,36( ), 35( ), 26( ), 0( ), ¯ 10075– , e)[CN (eV) n β n Pt(CN) and ) β β β β β β β n ) ) ) ) ) ) ) b,c ( n n –)have 1–6) = c Percentage ( n contribution % [(CN) Δ 60( 2( 51( 30( 45( 24( 7( channel] dissociation 5( 1–6). = n E α β α ¯ ,0( ), ) ,54( ), α α α α α n ,57( ), 53( ), 53( ), 44( ), 46( ), ¯ ( 2 n (eV) β 42( ) β ) β β β β β ) ) ) ) ) b,c α ), Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue1 qiiru emtiso eta Pt(CN) neutral of geometries A). ˚ Equilibrium 1. Figure ( gap band energy HOMO–LUMO ([?]G of nation values Calculated 3. Table depro o H–Pt(CN) for ) –tC)C Symmetry H–Pt(CN) Species H–Pt(CN) H–Pt(CN) H–Pt(CN) H–Pt(CN) H–Pt(CN) 6 5 4 3 2 n ( C C C C C n 1 1 1 2v s [?]v 1–6). = ΔΕ .64250.8389 247.8508 265.4335 271.5955 1.0604 282.8423 3.5478 313.4748 1.9839 3.6950 2.0065 3.7024 10 n γαπ ( n (ε῞) –)cmlxssoigterbn egh (in lengths bond their showing complexes 1–6) = Δ [?]G E gap depro n reeeg hnefrdeproto- for change energy free and ) (kcal/mol) Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue3 bouehardness Absolute 3. Figure Pt(CN) anionic of geometries A). ˚ Equilibrium 2. Figure η fPt(CN) of n opee ( complexes 11 n n ( n –)cluae sn F BLP method. (B3LYP) DFT using calculated 1–6) = –)cmlxssoigterbn egh (in lengths bond their showing complexes 1–6) = Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue4 OOLM ufcso Pt(CN) of surfaces HOMO–LUMO 4. Figure LUMO HOMO 6 uehlgncluae sn F BLP method. (B3LYP) DFT using calculated superhalogen 12 Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue6 piie emtyo ie omdo w Pt(CN) two of formed dimer of geometry Optimized 6. Figure Pt(CN) of affinity Electron 5. Figure n opee ( complexes n 13 –)a ucinof function a as 1–6) = 4 complexes. n . Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue7 OOadLM lt fdmrfre ftoPt(CN) two of formed dimer of plots LUMO and HOMO 7. Figure LUMO HOMO 14 4 complexes. Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue8 piie emtyo uesl K–Pt(CN) supersalt of geometry Optimized 8. Figure 15 4 . Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue9 OOadLM lto h piie emtyo uesl omddet neato between interaction to due formed supersalt of geometry optimized the of Pt(CN) plot and LUMO K and HOMO 9. Figure LUMO HOMO 4 . 16 Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue1.Eulbimgoere fnurlH–Pt(CN) neutral of geometries Equilibrium 10. Figure 17 n ( n –) odlnts(in lengths Bond 1–6). = )aeas shown. also are A) ˚ Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. 18 Posted on Authorea 6 Apr 2020 — CC BY 4.0 — https://doi.org/10.22541/au.158618388.85416908 — This a preprint and has not been peer reviewed. Data may be preliminary. iue1.Lna tigpo fGA(1/[?]G Pt(CN) GPA of corresponding plot of fitting Linear 12. Figure H–Pt(CN) of surfaces HOMO–LUMO 11. Figure LUMO HOMO n ¯ noswt orlto offiin of coefficient correlation with anions depro 5 ) ueai acltduigDT(3Y)method. (B3LYP) DFT using calculated superacid × 19 10 –2 i eV (in –1 r fH–Pt(CN) of ) 0.9834. = n pce n D i eV) (in VDE and species