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Alvarez-Rua, C, Garcia-Granda, S, Goswani, S, et al. Multiple hydrogen bonds and tautomerism in naphthyridine derivatives New J Chem, 28 (6): 700-707 2004 Antol, I, Glasovac, Z, Eckert-Maksic, M Ab initio MO and DFT study of syn-sesquinorbornatrienyl dication and its isoelectronic boron analogue New J Chem, 28 (7): 880-886 2004 Aydeniz, Y, Oguz, F, Yaman, A, et al. Barriers to internal rotation around the C-N bond in 3-(o-aryl)-5-methyl-rhodanines using NMR spectroscopy and computational studies. Electron density topological analysis of the transition states Org Biomol Chem, 2 (17): 2426-2436 2004 Berridge, R, Serebryakov, IM, Skabara, PJ, et al. A new series of pi-extended tetrathiafulvalene derivatives incorporating fused furanodithiino and thienodithiino units: a joint experimental and theoretical study J Mater Chem, 14 (18): 2822-2830 2004 Bhat, KL, Brendley, WH, Bock, CW Thermodynamics and kinetics of MTBE degradation: A density functional theory study Soil Sediment Contam, 13 (3): 267-281 2004 Bravo-Zhivotovskii, D, Peleg-Vasserman, H, Kosa, M, et al. The direct synthesis of a silene-organometallic complex Angew Chem-Int Edit, 43 (6): 745-748 2004 Burck, S, Gudat, D, Nieger, M Diphosphanes with polarized and highly reactive P-P bonds Angew Chem-Int Edit, 43 (36): 4801-4804 2004 Cantat, T, Mezailles, N, Ricard, L, et al. A bis(thiophosphinoyl)methanediide palladium complex: Coordinated dianion or nucleophilic carbene complex? Angew Chem-Int Edit, 43 (46): 6382-6385 2004 Chaplin, AB, Harrison, JA, Nielson, AJ, et al. A case for linear agostic interactions: Identification by DFT calculation in a complex of Ta containing a uniquely caged triphenylmethyl C-H hydrogen Dalton Trans, (17): 2643-2648 2004 Chocholousova, J, Spirko, V, Hobza, P First local minimum of the formic acid dimer exhibits simultaneously red-shifted O-H center dot center dot center dot O and improper blue-shifted C-H center dot center dot center dot O hydrogen bonds Phys Chem Chem Phys, 6 (1): 37-41 2004 Corral, I, Mo, O, Yanez, M Li+ vs Cu+ association to toluene, phenylsilane and phenylgermane. Conventional vs non-conventional n-complexes Eur J Mass Spectrom, 10 (6): 921-929 2004 Del Rio, A, Hayes, JM, Stein, M, et al. Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4- halogeno-phenyl)-1-ethylamine derivatives Chirality, 16 S1-S11 2004 Filippou, AC, Weidemann, N, Schnakenburg, G, et al. Tungsten-lead triple bonds: Syntheses, structures, and coordination chemistry of the plumbylidyne complexes trans- X(PMe3)(4)W Pb(2,6-Trip(2)C(6)H(3)) Angew Chem-Int Edit, 43 (47): 6512-6516 2004 Fleischer, H, Glang, S, Schollmeyer, D, et al. Experimental investigations and ab initio studies of selenium(II) dialkanethiolates, Se (SR)(2) Dalton Trans, (21): 3765-3771 2004 Freund, AS, Calichman, M, Allen, CW The reactions of hexafluorocyclotriphosphazene with sodium phenoxide Z Anorg Allg Chem, 630 (12): 2059-2062 2004 Giesbrecht, GR, Gordon, JC Lanthanide alkylidene and imido complexes Dalton Trans, (16): 2387-2393 2004 Goossen, LJ, Koley, D, Hermann, H, et al. The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigation Chem Commun, (19): 2141-2143 2004 Graham, DC, Yates, BF Increased stability of NO and NS heterocyclic carbenes? Aust J Chem, 57 (4): 359-364 2004 Hagermann, H, Dulak, M, Wesolowski, TA, et al. Comparative infrared, Raman, and natural-bond-orbital analyses of King's sultam Helv Chim Acta, 87 (7): 1748-1766 2004 Hayashi, M, Abas, RA, Seetharaman, S Effect of crystallinity on thermal diffusivities of mould fluxes for the continuous casting of steels ISIJ Int, 44 (4): 691-697 2004 Hrobarik, P, Zahradnik, P, Fabian, WMF Computational design of benzothiazole-derived push-pull dyes with high molecular quadratic hyperpolarizabilities Phys Chem Chem Phys, 6 (3): 495-502 2004 Hu, JM, Li, Y, Li, JQ, et al. A density functional study on the geometries of compounds Fe(HCN)(n)(+)(n=1 similar to 6) Chin J Struct Chem, 23 (12): 1346-1355 2004 Li, H, Balaya, P, Maier, J Li-storage via heterogeneous reaction in selected binary metal fluorides and oxides J Electrochem Soc, 151 (11): A1878-A1885 2004 Li, Y, Hu, JM, Ding, KN, et al. A density functional theory study of SO2 adsorption on the Ni(100) surface Chin J Struct Chem, 23 (10): 1195-1200 2004 Lill, SNO, Diner, P, Pettersen, D, et al. Development of chiral catalysts for stereoselective synthesis by deprotonations - Experimentation in interplay with computational chemistry Journal, 47 1-22 2004 Matos, MAR, Monte, MJS, Sousa, CCS, et al. Thermodynamic study of sesamol, piperonyl alcohol, piperonylic acid and homopiperonylic acid: a combined experimental and theoretical investigation Org Biomol Chem, 2 (6): 908-914 2004 Mawhinney, RC, Muchall, HM, Peslherbe, GH The electronic structure of nitrilimines revisited Chem Commun, (16): 1862-1863 2004 Michalska, D, Wysokinski, R Molecular structure and bonding in platinum-picoline anticancer complex: Density functional study Collect Czech Chem Commun, 69 (1): 63-72 2004 Mo, YR, Wu, W, Song, LC, et al. The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory Angew Chem-Int Edit, 43 (15): 1986-1990 2004 Muller, T, Juhasz, M, Reed, CA The X-ray structure of a vinyl cation Angew Chem-Int Edit, 43 (12): 1543-1546 2004 Munro, OQ, Pearson, N Hydrogen bonding and crystal packing favor a nonplanar Co(III) porphyrin conformation and unusually weak axial ligation in Co(TPP)(benzylamine)(2) (SCN). A crystallographic and density functional theory investigation J Porphyr Phthalocyanines, 8 (8): 1067-1079 2004 Munro, OQ, Strydom, SD, Grimmer, CD Complementary hydrogen bonding in a new tridentate Schiff base ligand: X-ray, DFT and solution NMR studies New J Chem, 28 (1): 34-42 2004 Murakami, M, Hasegawa, M Synthesis and thermal ring opening of trans-3,4-disilylcyclobutene Angew Chem-Int Edit, 43 (37): 4874-4876 2004 Nachtigallova, D, Nachtigall, P, Bludsky, O Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5 Phys Chem Chem Phys, 6 (24): 5580-5587 2004 Nemukhin, AV, Grigorenko, BL, Topol, IA, et al. QM/MM modeling of the glutathione-hydroxymethyl radical reaction in watery Phys Chem Chem Phys, 6 (5): 1031-1038 2004 Nirmala, V, Kolandaivel, P Structures, energies and electronic properties of interaction of hydrogen halides with pentamer water cluster Z Phys Chemie-Int J Res Phys Chem Chem Phys, 218 (3): 327-339 2004 Oba, M, Koguchi, S, Nishiyama, K, et al. Origin of diastereoselection in the hydrosilylation of chiral N-acyliminium intermediates derived from pyroglutamic acid Angew Chem-Int Edit, 43 (18): 2412-2415 2004 Oh, HK, Kim, IK, Sung, DD, et al. Kinetics and mechanism of benzylamine additions to ethyl alpha-acetyl-beta- phenylacrylates in acetonitrile Org Biomol Chem, 2 (8): 1213-1216 2004 Oh, HK, Oh, JY, Sung, DD, et al. Kinetics and mechanism of the aminolysis of S-aryl O-ethyl dithiocarbonates in acetonitrile Collect Czech Chem Commun, 69 (12): 2174-2182 2004 Rinaldo, D, Field, MJ A density functional theory study of the iron-binding site of human serum transferrin Aust J Chem, 57 (12): 1219-1222 2004 Saloni, J, Roszak, S, Hilpert, K, et al. Quantum chemical studies of neutral, and ionized DyX, DyX2, and DyX3 species (X = F, Cl, Br, I) and the implications for the mass spectra of gaseous DyX3 Eur J Inorg Chem, (6): 1212-1218 2004 Shyichuk, A, Melnyk, D, Cysewski, P Weakened bonds in polymer degradation intermediates as probable sites of macromolecular scission Polimery, 49 (6): 449-452 2004 Speranza, M Chiral clusters in the gas phase Journal, 39 147-281 2004 Straub, BF Gold(I) or gold(III) as active species in AuCl3-catalyzed cyclization/cycloaddition reactions? A DFT study Chem Commun, (15): 1726-1728 2004 Suthanthiraraj, SA, Premchand, YD Molecular structural analysis of 55mol% CuI-45mol% Ag2MoO4 solid electrolyte using XPS and laser Raman techniques Ionics, 10 (3-4): 254-257 2004 Tsipis, CA Adventures of quantum chemistry in the realm of inorganic chemistry Comments Inorganic Chem, 25 (1-2): 19-74 2004 Wang, HJ, Zou, JW, Yu, QS A quantum chemical study on charge-transfer complexes of azoalkane with halogens Chin J Struct Chem, 23 (7): 829-834 2004 Watanabe, T, Hashimoto, H, Tobita, H Hydrido(hydrosilylene)tungsten complexes with strong interactions between the silylene and hydrido ligands Angew Chem-Int Edit, 43 (2): 218-221 2004 Wild, DA, Lenzer, T Ab initio study of the fluoride-ammonia clusters: F--(NH3)(n), n=1-3 Phys Chem Chem Phys, 6 (22): 5122-5132 2004 Xu, J, Rosenau, T, Renfrew, AHM, et al. Modification of cellulose with N-(2-chloroethyl)diethylamine hydrochloride: mechanism of improved dyeability with 5chloro-2,4-difluoropyrimidinyl dyes Color Technol, 120 (6): 316-319 2004 Zeng, K, Zhang, JL, Cao, ZX, et al. Theoretical study on the structure and bonding of M+C6H6 complexes Chin J Struct Chem, 23 (9): 1051-1055 2004 Zhang, SG, Yang, P Quantum chemistry study of the structures and properties for cytosine-BH3 complexes Chin J Struct Chem, 23 (6): 681-686 2004 Zhao, YY, Zhou, LX Theoretical study on the interaction between metal cations and dimethyl phosphate anion Chin J Struct Chem, 23 (5): 540-546 2004 Zheng, GL, Ma, JF, Su, ZM, et al. A mixed-valence tin-oxygen cluster containing six peripheral ferrocene units Angew Chem-Int Edit, 43 (18): 2409-2411 2004 Zierkiewicz, W, Hobza, P The dihydrogen bond in X3C-H center dot center dot center dot H-M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study Phys Chem Chem Phys, 6 (23): 5288-5296 2004 Exner, O, Bohm, S Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group J Comput Chem, 25 (16): 1979-1986 Dec 2004 Feng, Y, Zhao, SW, Liu, L, et al.
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    Journal of Chemistry, Vol. 47 (6), P. 779 - 785, 2009 The Interaction of BH2NH2 with HNZ (Z: O, S) in the Gas Phase: Theoretical Study of the Blue Shift of N-H...H-B Dihydrogen Bonds and the Red Shift of N-H...O and N-H...S Hydrogen Bonds Received 13 September 2007 Nguyen Tien Trung1, Tran Thanh Hue2 1Faculty of Chemistry, Quy Nhon University 2Faculty of Chemistry, Hanoi National University of Education Abstract Theoretical calculations at the MP2/6-311++G(2d,2p) level were performed to study the origin of the B-H...H-N blue-shifting dihydrogen bonds in the complexes of BH2NH2...HNZ (Z = O, S). The stably optimized cyclic structures of the complexes are displayed in figure 1, with interaction energies as table 1. The blue shift of the N5-H7 bond stretching frequencies is observed in the B9-H4...H7-N5 dihydrogen bonds for BH2NH2...HNO and BH2NH2...HNS, corresponding to contraction of the N5-H7 bonds (except for slight elongation of the N5-H7 bond found in the complex BH2NH2...HNS), increase of stretching frequencies and decrease of infrared intensities respectively. I - Introduction chemical processes was studied [4, 5]. The authors have pointed out that similar processes Very recently, the 1990s, a new type of were observed for biological systems such as interaction named dihydrogen bond was the enzyme hydrogenate in bacteria and algae. detected for metal organic crystal structure [1, To increase the understanding of dihydrogen 2] which was coined to describe an interaction bonds, Thomas et al. [6] carried out an ab-initio of the type X-H...H-E; where X is a typical theoretical study on the dimmer (BH3NH3)2.
  • The Digallane Molecule, Ga2h6: Experimental Update Giving an Improved Structure and Estimate of the Enthalpy Change for the Reaction Ga2h6(G) 2Gah3(G)

    The Digallane Molecule, Ga2h6: Experimental Update Giving an Improved Structure and Estimate of the Enthalpy Change for the Reaction Ga2h6(G) 2Gah3(G)

    Edinburgh Research Explorer The digallane molecule, Ga2H6: experimental update giving an improved structure and estimate of the enthalpy change for the reaction Ga2H6(g) 2GaH3(g) Citation for published version: Downs, AJ, Greene, TM, Johnsen, E, Pulham, CR, Robertson, HE & Wann, DA 2010, 'The digallane molecule, Ga H : experimental update giving an improved structure and estimate of the enthalpy change for the reaction2 Ga6 H (g) 2GaH (g)', Dalton Transactions, vol. 39, no. 24, pp. 5637-5642. https://doi.org/10.1039/c000694g2 6 3 Digital Object Identifier (DOI): 10.1039/c000694g Link: Link to publication record in Edinburgh Research Explorer Document Version: Publisher's PDF, also known as Version of record Published In: Dalton Transactions General rights Copyright for the publications made accessible via the Edinburgh Research Explorer is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal requirements associated with these rights. Take down policy The University of Edinburgh has made every reasonable effort to ensure that Edinburgh Research Explorer content complies with UK legislation. If you believe that the public display of this file breaches copyright please contact [email protected] providing details, and we will remove access to the work immediately and investigate your claim. Download date: 02. Oct. 2021 PAPER www.rsc.org/dalton | Dalton Transactions The digallane molecule, Ga2H6: experimental update giving an improved structure and estimate of the enthalpy change for the reaction Ga2H6(g) → 2GaH3(g)†‡ Anthony J. Downs,*a Tim M. Greene,a Emma Johnsen,a Colin R.