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Stability, structural properties, and dissociation pathways of silylidyne‐amines RSiN and silylidyne‐phosphanes RSiP (R = F, Cl)
Author(s) -
Bhattacharyya I.,
Bera N. C.,
Das A. K.
Publication year - 2007
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.21528
Subject(s) - dissociation (chemistry) , metastability , isomerization , chemistry , ab initio , molecule , computational chemistry , bond dissociation energy , natural bond orbital , density functional theory , ground state , chemical physics , atomic physics , physics , organic chemistry , catalysis
Stability, structural properties, and dissociation pathways of silylidyne‐amines FSiN, ClSiN, their isomers, and silylidyne‐phosphanes FSiP and ClSiP have been studied in detail using ab initio MP2, CCSD, and CCSD(T) and density functional B3LYP methods. After dissociation of FSiN, ClSiN, FSiP, and ClSiP, the fragmented atoms have been considered to be either in their ground state or in their metastable state in various dissociation channels. The dissociation energy for various dissociation pathways has been compared and interesting results have been obtained for the dissociation channels where the fragmented atoms are in their metastable states. The structure properties of these molecules agree well with the theoretical results wherever available. The NBO atomic charges of these molecules have been analyzed. The isomerization energy has been compared with existing theoretical data. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008