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Download Author Version (PDF) PCCP Accepted Manuscript This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication. Accepted Manuscripts are published online shortly after acceptance, before technical editing, formatting and proof reading. Using this free service, authors can make their results available to the community, in citable form, before we publish the edited article. We will replace this Accepted Manuscript with the edited and formatted Advance Article as soon as it is available. You can find more information about Accepted Manuscripts in the Information for Authors. Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal’s standard Terms & Conditions and the Ethical guidelines still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains. www.rsc.org/pccp Page 1 of 12Journal Name Physical Chemistry Chemical Physics Dynamic Article Links ► Cite this: DOI: 10.1039/c0xx00000x www.rsc.org/xxxxxx ARTICLE TYPE Estimating the Binding Ability of Onium Ions with CO 2 and π Systems: A Computational Investigation M. Althaf Hussain, A. Subha Mahadevi and G. Narahari Sastry* Manuscript Received (in XXX, XXX) Xth XXXXXXXXX 20XX, Accepted Xth XXXXXXXXX 20XX 5 DOI: 10.1039/b000000x Density functional theory (DFT) calculations have been employed on 165 complexes of onium ions + + + + (NH 4 , PH 4 , OH 3 ,SH 3 ) and methylated onium ions with CO 2, aromatic (C 6H6) and heteroaromatic (C 5H5X, X = N, P; C 4H5Y, Y = N, P; C 4H4Z, Z = O, S) systems. The stability of CO 2···onium, CO 2···π and onium···π complexes was shown to be mediated through various noncovalent interactions such as 10 hydrogen bonding, NH-π, PH-π, OH-π, SH-π, CH-π and π-π. We have discussed 17 complexes wherein the proton transfer occurs between onium ion and heteroaromatic system. The binding energy is found to decrease with increasing methyl substitution of the complexes containing onium ions. Binding energy Accepted components of all the noncovalent complexes were explored using localized molecular orbital energy decomposition analysis (LMO-EDA). The CO 2···π complexes were primarily stabilized by the dispersion 15 term followed by contributions from electrostatic and polarization components. In general, for onium ion complexes with CO 2 or π systems, the electrostatic and polarization terms primarily contribute to stabilize the complex. As the number of methyl groups increases on the onium ion, the dispersion term is seen to have a key role in stabilization of the complex. Quantum Theory of Atoms In Molecules (QTAIM) analysis and charges based on Natural Population Analysis (NPA) in various complexes have also been 20 reported in order to determine the nature of noncovalent interactions in different complexes. Physics 1. Introduction Extensive experimental and theoretical studies have elucidated the importance of noncovalent interactions involving onium ions and aromatic systems in material chemistry, structural biology 1-7 25 and also in biological processes. Principally, noncovalent interactions such as cation-π, π-stacking and anion-π interactions involving aromatic rings play a fundamental role in many areas of modern chemistry including the design of novel functional Chemical materials. 7-14 Aromatic systems have been established as sensitive 15-21 21,22 30 gas capture and gas sensor materials operating via noncovalent interactions. Several aromatic systems form integral part of linker molecules in novel metal-organic framework 23-25 (MOFs) materials with enhanced affinity for CO 2 adsorption. 26 For instance, Rosi and coworkers have studied the CO 2 uptake 35 capacity of MOF’s through cation exchange method, in the presence of methylated onium ions operating via various noncovalent interactions. Interestingly Cundari et al. 27-31 concluded that acid/base interactions are the principal chemical force by which CO 2 binds to proteins. Chemistry 40 Center for Molecular Modeling, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500607, AP, India. E-mail: [email protected] 50 Scheme 1 Onium ions, CO 2 and systems considered in this study. 32 † Electronic Supplementary Information (ESI) available: Tables and Zhang and coworkers reported high CO 2 affinity and 45 figures of QTAIM analysis, NPA charge transfer and binding energies at selectivity with exposed nitrogen of the charged framework in M06-2X/6-311++G(d,p)//M06-2X/6-31G(d) level of theory. LMO-EDA ionic porous coordination framework. Several studies have been analysis at M06-2X/6-31G(d) level of theory. See DOI: 10.1039/b000000x/. reported that aromatic and heteroaromatic π systems bind with Physical This journal is © The Royal Society of Chemistry [year] [journal] , [year], [vol] , 00–00 | 1 Physical Chemistry Chemical Physics Page 2 of 12 16,17,33-38 CO 2 through physisorption. Froudakis and coworkers rubredoxin protein study shows that the favorable hydrogen studied interactions between CO 2 and N-containing organic 60 bonding energetics of a hydronium ion plays an important role in heterocycles. 39 The interactions were shown to occur at two both the stability of rubredoxin and its redox properties. 69 An different sites and via different mechanisms, one through Lewis exhaustive X-ray/neutron crystallography analysis by Kovalevsky 70 5 acid-Lewis base interactions and the other, via hydrogen bonding. et al. showed broad implications of hydronium ions in Torrissi et al. 16,17 have reported a number of weak noncovalent biological systems. The sulfonium ion-π interactions play a interactions between the CO 2 molecule and a range of 65 primary role in determining substrate specificity. An examination functionalized aromatic molecules involving -NO 2, -NH 2, -OH, - of the crystal structure of S-Adenosylmethionine decarboxylase SO 3H, -COOH, halogen and methyl substituents. Sun and (AdoMetDC) with 5ˈ-deoxy-5ˈ-(dimethylsulfonio) adenosine 40 10 coworkers have studied π-π interactions between CO 2 and (MMTA) shows that the sulfonium center is at a favorable benzene, pyridine and pyrrole revealing that electron correlation distance and geometry to form a cation-π interaction with 53,71 Manuscript plays a critical role in describing the interactions of CO 2 with 70 Phe223. In thiourea-catalysed ring opening of episulfonium aromatic molecules. In this context understanding the interaction ions with indole derivatives, the cationic transition state is of CO 2 with different nonmethylated as well as methylated onium stabilized through the cation-π interaction between the extended 15 ions and substituted aromatic systems becomes important. aromatic residue on the catalyst and the acidic α-protons in the Traditionally interactions involving onium ions have taken into episulfonium ion. 72 The stereo chemistry of glycosylsulfonium account to understand the binding between different aromatic and 75 ion makes a significant contribution in mechanistic studies on positively charged amino acids in proteins. 41-43 Moetner and glycosylation reactions. 73 44 + + coworkers evaluated the binding energies of NH 4 and MeNH 3 Thus a large number of studies have been reported on onium 74-80 20 with ethylene and benzene derivatives showing that these ion···π interactions, using quantum mechanical, molecular interactions are stronger than typical hydrogen bonds. Kim and dynamics, 81 Monte Carlo simulation method, 82 Car-Parrinello 45 83 84 Accepted coworkers have extensively studied the noncovalent interactions 80 molecular dynamics method and QMMM. Although these between aromatic ring and quaternary ammonium compound. studies primarily focused their attention on determining the their studies depict NH-π and CH-π interaction with the optimal geometries and interaction energies for different model 46 + 25 benzene, high selectivity of ammonium ion over K for binding systems, a comprehensive understanding of the physical to pyrazole receptor 47 besides delineating the interaction between mechanism of cation-π interactions involving onium ions still 48 substituted ammonium cation and aromatic system. Olivier et 85 remains elusive. The current study aims at understanding the al. showed that ammonium-π interactions are also useful in physical mechanism of binding of ammonium, phosphonium, selective adsorption of carbon nano tubes (CNTs) on to polymer hydronium and sulfonium ions in both methylated/non 49 50 30 brushes. A recent study by Rapp et al. reveals that cation–π methylated forms with CO 2 and seven different aromatic and Physics interactions of methylated ammonium ions are modulated by a heteroaromatic systems including benzene, pyridine, phosphinine, change in the methylation state and interaction geometry. 90 phosphole, pyrrole, furan and thiophene. As discussed earlier, While a substantial number of studies on ammonium ion considering its potential applications, the interactions between 1,51,52 interaction with aromatic systems have been reported, CO 2 and π systems is also explored. Scheme 1 provides a 35 studies on interactions between other onium ions and π systems pictorial representation of all the different systems considered in are rather limited. 53-57 A few studies involving phosphonium, our study. The preferential binding modes of different complexes hydronium and sulfonium ions are briefly described below. It is 95 along with an
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