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An ab initio study of the reaction of atomic fluorine and chlorine with trifluoroacetaldehyde

✍ Scribed by T.S. Dibble; J.S. Francisco

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 506 KB
Volume: 215
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85738-a

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✦ Synopsis

In the present work, ab initio molecular orbital theory has been used to examine the reaction of atomic fluorine and chlorine with trifluoroacetaldehyde CFsC(O)H. Equilibrium geometries and transition state structures have been fully optimized at the unrestricted second-order Meller-Plesset (UMP2/6-3lG*) level of theory. Activation barriers and heats of reaction have been estimated using fourth-order Moller-Plesset perturbation theory with spin projection including single, double, triple and quadruple excitations (PMP4 (SDTQ) ). The predicted activation barrier for the abstraction of hydrogen from trifluoroacetaldehyde, as from similar compounds, is found to be higher for chlorine than for fluorine atoms. Barriers for hydrogen abstraction are lower for CF,C(O)H than for HFCO, in accord with known trends in substituent effects.

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