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Quantum‐chemical investigation of the silicon and carbon coordination bond in their isostructural compounds
Author(s) -
Vitkovskaya N. M.,
Mantsivoda V. B.,
Moskovskaya T. E.,
Voronkov M. G.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170213
Subject(s) - isostructural , molecule , chemistry , ab initio , quantum chemical , basis set , crystallography , silicon , atom (system on chip) , ion , computational chemistry , ab initio quantum chemistry methods , electronic structure , electron density , hydrogen bond , density functional theory , electron , crystal structure , organic chemistry , physics , computer science , embedded system , quantum mechanics
Ab initio calculations within the minimal basis set of STO ‐4 LGTO have been carried out on molecules of type H 3 MX ( M = Si, C; X = H, NH 2 , OH, F). The influence of the M H 3 ‐group inversion on the electronic structure of these compounds has been investigated and illustrated by MO electron density maps. The ability of the central atom to form an additional bond has been estimated with the help of calculations on the complexes of these molecules with the hydrogen negative ion. The complexes of type [H 4 Si X ] − have been found to be more stable than their unbonded components. The [H 4 C X ] − complex formation has not proved to be advantageous.