Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation.

The structure and stability towards decomposition of eight novel noble gas compounds having a Xe-Xe bond, which have not been experimentally observed so far, have been studied computationally. In addition, the nature of the Xe-Xe interaction has been analysed by a combination of the most popular methods to study the bonding situation of molecules, i.e. Natural Bond Orbital, Atom in Molecules and Energy Decomposition Analysis methods. Two related series of compounds have been considered: HXeXeX (X = F to I) and RXeXeR' (R = halogen atom). Our calculations indicate that the replacement of the fluorine atom by a heavier group 17 congener in the HXeXeX series leads to a less stable compound, thus making more difficult its experimental observation. The same effect occurs in the RXeXeR' series, but these species are more kinetically protected against the decomposition reaction and therefore, their experimental detection is more likely.

[1]  Gernot Frenking,et al.  Is it possible to synthesize a neutral noble gas compound containing a Ng-Ng bond? A theoretical study of H-Ng-Ng-F (Ng = Ar, Kr, Xe). , 2009, Angewandte Chemie.

[2]  K. Seppelt,et al.  The Xe 2+ Ion—Preparation and Structure , 1997 .

[3]  G. Frenking,et al.  Towards a rigorously defined quantum chemical analysis of the chemical bond in donor–acceptor complexes☆ , 2003 .

[4]  Mariusz Klobukowski,et al.  Well-tempered Gaussian basis sets for the calculation of matrix Hartree-Fock wavefunctions , 1993 .

[5]  L. Serrano-Andrés,et al.  On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F. , 2010, Journal of chemical theory and computation.

[6]  Gerald Henkel,et al.  The Acetonitrile(pentafluorophenyl)xenon(II) Cation, [MeCN ? Xe–C6F5]⊕: The First Structural Characterization of a Xenon ? Carbon Bond , 1989 .

[7]  B. Miguel,et al.  A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents , 1990 .

[8]  Xianxi Zhang,et al.  Theoretical study on the RXeXeR′ species , 2011 .

[9]  Evert Jan Baerends,et al.  Relativistic total energy using regular approximations , 1994 .

[10]  Frank Weinhold,et al.  Natural hybrid orbitals , 1980 .

[11]  Donald G Truhlar,et al.  Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. , 2006, Journal of chemical theory and computation.

[12]  F. Bickelhaupt,et al.  Bonding of xenon hydrides. , 2009, Journal of Physical Chemistry A.

[13]  J. G. Snijders,et al.  Towards an order-N DFT method , 1998 .

[14]  H. Bernhard Schlegel,et al.  Reaction Path Following in Mass-Weighted Internal Coordinates , 1990 .

[15]  M. Head‐Gordon,et al.  Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. , 2008, Physical chemistry chemical physics : PCCP.

[16]  Wei-Ping Hu,et al.  Strong hydrogen bonding between neutral noble-gas molecules (HNgF, Ng=Ar, Kr, and Xe) and hydrogen fluoride: a theoretical study , 2004 .

[17]  Evert Jan Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure , 1973 .

[18]  L. Curtiss,et al.  Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint , 1988 .

[19]  Gernot Frenking,et al.  Energy decomposition analysis , 2020, Catalysis from A to Z.

[20]  L. Pauling.  The Formulas of Antimonic Acid and the Antimonates , 1933 .

[21]  James W. McIver,et al.  Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method , 1972 .

[22]  W. Tyrra,et al.  Bis(pentafluorophenyl)xenon, Xe(C6F5)2: A Homoleptic Diorganoxenon Derivative , 2000 .

[23]  R. Hoppe,et al.  Fluorination of Xenon , 1962 .

[24]  G. Frenking,et al.  Orbital overlap and chemical bonding. , 2006, Chemistry.

[25]  G. Frenking,et al.  Direct estimate of the strength of conjugation and hyperconjugation by the energy decomposition analysis method. , 2006, Chemistry.

[26]  Israel Fernández,et al.  Effects of Attractive Through Space π–π* Interactions on the Structure, Reactivity, and Activity of Grubbs II Complexes , 2012 .

[27]  M. Pettersson,et al.  A more stable configuration of HArF in solid argon. , 2001, Journal of the American Chemical Society.

[28]  Z. Latajka,et al.  DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules , 2002 .

[29]  U. Ruschewitz,et al.  Structure of Bis(pentafluorophenyl)xenon, Xe(C(6)F(5))(2). , 2002, Angewandte Chemie.

[30]  S. García‐Granda,et al.  Topological Analysis of the Electron Density in the N-Heterocyclic Carbene Triruthenium Cluster [Ru3(μ-H)2(μ3-MeImCH)(CO)9] (Me2Im = 1,3-dimethylimidazol-2-ylidene) , 2009 .

[31]  T. Russell,et al.  Electrically induced structure formation and pattern transfer , 2000, Nature.

[32]  Markku Räsänen,et al.  Noble-gas hydrides: new chemistry at low temperatures. , 2009, Accounts of chemical research.

[33]  Frank Weinhold,et al.  Natural localized molecular orbitals , 1985 .

[34]  Xie Daiqian,et al.  Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl , 2007 .

[35]  G. Frenking,et al.  The nature of the chemical bond revisited: an energy-partitioning analysis of nonpolar bonds. , 2005, Chemistry.

[36]  F. Weinhold,et al.  Natural population analysis , 1985 .

[37]  F. Weigend,et al.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.

[38]  R. Benny Gerber,et al.  Lifetimes of compounds made of noble-gas atoms with water , 2009 .

[39]  Hermann Josef Frohn,et al.  The pentafluorophenylxenon(II) cation: [C6F5Xe]+; the first stable system with a xenon–carbon bond , 1989 .

[40]  R. Benny Gerber,et al.  Quantum Chemical Calculations on Novel Molecules from Xenon Insertion into Hydrocarbons , 2002 .

[41]  G. Frenking,et al.  The ArF+ cation: is it stable enough to be isolated in a salt? , 1989 .

[42]  Jan Lundell,et al.  Fluorine-free organoxenon chemistry: HXeCCH, HXeCC, and HXeCCXeH. , 2003, Journal of the American Chemical Society.

[43]  F. Matthias Bickelhaupt,et al.  Chemistry with ADF , 2001, J. Comput. Chem..

[44]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[45]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[46]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[47]  E. Baerends,et al.  Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry , 2007 .