Premium
Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods
Author(s) -
Jursic Branko S.
Publication year - 1997
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/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-r
Subject(s) - ab initio , chemistry , bond dissociation energy , dissociation (chemistry) , methanethiol , density functional theory , computational chemistry , basis set , dimethyl sulfide , hydrogen bond , hydrogen sulfide , carbonyl sulfide , ab initio quantum chemistry methods , molecule , sulfur , organic chemistry
The geometries and S‐H, S‐S, and S‐C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were calculated with both ab initio (ROHF and MP2), hybrid (BHandH, BHandHLYP, Becke3LYP and Becke3P86), and nonlocal (BLYP and BP86) density functional theory (DFT) methods. In all studies the 6–31 + G(d) basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems. © 1997 John Wiley & Sons, Inc.