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Structure and stability of noble gas bound EX 3 + compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)
Author(s) -
Pan Sudip,
Moreno Diego,
Ghosh Sreyan,
Chattaraj Pratim K.,
Merino Gabriel
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23986
Subject(s) - noble gas , germanium , chemistry , noble metal , crystallography , materials science , catalysis , silicon , organic chemistry
It has been analyzed at the MP2/def2‐QZVPPD level whetherEX 3 +(E = C‐Pb; X = H, F‐Br) can bind noble gas atoms. Geometrical and electronic structures, dissociation energy values, thermochemical parameters, natural bond order, electron density, and energy decomposition analyses highlight the possibility of such noble gas boundEX 3 +compounds. Except He and Ne, the other heavier congeners of this family make quite strong bonds with E. In fact, the dissociations of Ar‐Rn bound analogues turn out to be endergonic in nature at 298 K, except in the cases of ArGeCl 3 + ,Ar / KrGeBr 3 + , andArSnBr 3 + .GeH 3 +andEF 3 +(E = Ge‐Pb) can even bind two Ng atoms with reasonably high dissociation energy. As the p z orbital of the E center inEX 3 +plays a crucial role in its binding with the noble gas atoms, the effect of the π back‐bonding causing X → E electron transfer ought to be properly understood. Due to the larger back‐donation, the Ng binding ability ofEX 3 +gradually decreases along F to Br.EH 2 +and the global minimum HE +… H 2 (E = Sn, Pb) complexes are also able to bind Ar‐Rn atoms quite effectively. The NgE bonds in Ar‐Rn boundCH 3 + ,GeH 3 + , andEF 3 +(E = Ge‐Pb) and Xe/RnE bonds inNgECl 3 +andNgEBr 3 +(E = Ge, Sn) are mainly of covalent type. © 2015 Wiley Periodicals, Inc.