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An ab initio study of the structures and energetics of CH 3 OCl and CH 3 ClO
Author(s) -
Francisco Joseph S.
Publication year - 1999
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(1999)73:1<29::aid-qua3>3.0.co;2-m
Subject(s) - ab initio , energetics , chemistry , standard enthalpy of formation , computational chemistry , additive function , ab initio quantum chemistry methods , molecular orbital , thermodynamics , molecule , physics , organic chemistry , mathematical analysis , mathematics
The equilibrium structures, vibrational spectra, and heats of formation for CH 3 OCl and CH 3 ClO have been estimated using high levels of ab initio molecular orbital theory. The lowest energy isomer is found to be CH 3 OCl, and its heat of formation is estimated to be −13.5±2 kcal mol −1 , in good agreement with bond additivity estimates. Results for the CH 3 ClO isomer are presented for the first time, and it is found to be 40.5 kcal mol −1 higher in energy relative to CH 3 OCl. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 29–35, 1999