Ab initio calculations on reactions of CHF{sub 3} with its fragments

Journal Article · Thu Mar 30 04:00:00 EST 2000 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp993134b· OSTI ID:20023377

Okamoto, Yasuharu; Tomonari, Mutsumi

Using ab initio calculations, CHF{sub 3} decomposition and CHF{sub 3}-related reactions denoted generally as CHF{sub 3} + X{r_arrow} products were examined. As species X, the authors considered CHF{sub 3} itself and its fragments (CF{sub 3}, CHF{sub 2}, CF{sub 2}, CHF, CF, CH, F, and H). These reactions are polymerizations, abstractions by radicals, and insertions of radicals into a C-H or a C-F bond of the CHF{sub 3} molecule. Although abstractions occur with low reaction barriers, polymerizations and insertions that increase the number of C atoms have a large reaction barrier with the exceptions of CHF, CF, or CH radical insertions.

• Research Organization: NEC Corp., Tsukuba, Ibaraki (JP)
• OSTI ID: 20023377
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 12 Vol. 104; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: English

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