✦ LIBER ✦

An ab initio study of the structures and energetics of CH3OCl and CH3ClO

✍ Scribed by Joseph S. Francisco

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 259 KB
Volume: 73
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)73:1<29::aid-qua3>3.0.co;2-m

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✦ Synopsis

The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in good agreement with bond additivity estimates. Results for the CH ClO isomer are presented for the first time, and 3 it is found to be 40.5 kcal mol y1 higher in energy relative to CH OCl. ᮊ 1999 John Wiley 3

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