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Hydride‐Triel Bonds
Author(s) -
Jabłoński Mirosław
Publication year - 2018
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.25178
Subject(s) - chemistry , hydride , hydrogen bond , crystallography , halogen , halogen bond , lewis acids and bases , molecule , polarizability , computational chemistry , hydrogen , alkyl , organic chemistry , catalysis
In this article, we present the results of our comprehensive studies of 72 dimers of theR 3 X XH ⋯ YR 3 Ytype (X = Si, Ge; Y = B, Al, Ga; R X = H, Cl, Me; R Y = H, F, Cl, Me) and featuring hydride‐triel bonds (i.e., charge‐inverted hydrogen bonds). Influence of X and Y atoms as well as R X and R Y substituents on various properties of these dimers is investigated in detail. In particular the strength of the H⋯Y hydride‐triel bonds is paid a close attention and it is shown that hydride‐triel bonds can be strong enough to considerably determine structure and properties of molecular systems. In addition, properties of the investigated dimers are largely governed by the charge transfer from the Lewis base to the Lewis acid, which is particularly important if more bulky and polarizable R Y and Y atoms are present in theYR 3 Ymolecule. Several excellent linear ( R 2 close to 1) and exponential correlations between pairs of diverse parameters are presented. Few instances are discussed where somewhat unexpected bond paths exist between two atoms featuring partial negative charges (e.g., between hydride hydrogen and halogen and between lateral sides of two halogens) showing that in some cases a bond path prefers to link two closely spaced electron‐rich atoms instead of two atoms that are expected to form a bond. © 2018 Wiley Periodicals, Inc.