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Novel pentacoordinated bridged silicon anions
Author(s) -
Davis Larry P.,
Burggraf Larry W.,
Gordon Mark S.
Publication year - 1992
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.560440503
Subject(s) - chemistry , silicon , ab initio , computational chemistry , electronic structure , crystallography , ab initio quantum chemistry methods , molecule , organic chemistry
Both ab initio and semiempirical electronic structure calculations are used to investigate the molecular and electronic structures and eneregetic stabilities of an unusual bridged compound with the general formula [YSiH 3 XSiH 3 Y] − , with Y = H or F and X = H, CH 3 , NH 2 , OH, F, or Cl. Most of these bridged anions are quite stable relative to YSiH 3 + XSiH 3 Y − , and the stability is predicted to increase considerably when Y = H is replaced with Y = F.