A computational study of chlorofluoro-methyl radicals

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Article on a computational study of chlorofluoro-methyl radicals.

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8 p.

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Schwartz, Martin; Peebles, Lynda R.; Berry, Rajiv & Marshall, Paul January 8, 2003.

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Article on a computational study of chlorofluoro-methyl radicals.

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8 p.

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Abstract: Chlorine- and fluorine-containing methyl radicals have been investigated by ab initio methods. Geometries and vibrational frequencies were derived with quadratic configuration methods at the QCISD /6-311G(d,p) level of theory, and energies via QCISD (T)/6-311 + G(3df,2p) and Gaussian 3 theory. Anharmonicity of the out of plane bending mode was taken into account by numerical integration of the Schrödinger equation with a potential derived from a relaxed scan of this mode. The results are in good accord with experimental data where available. For the radicals CHF2, CF3, CH2, Cl, CHCl2, and CCl3, we compute ∆fH˚298 values of -241.2, -465.9, 117.0, 91.1, and 72.2 kJ mol -1, respectively, which agree with well-established experimental values to within 2.2 kJ mol -1. For the more poorly characterized molecules CH2F, CHC1F, CC1F2, and CC1(2)F we compute ∆fH˚298 values of -29.0, -63.8, -274.7, and -94.3 kJ mol -1, respectively, with recommended confidence limits of ± 4.1 kJ mol -1.

Copyright © 2003 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 118:2, http://dx.doi.org/10.1063/1.1524157

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  • Journal of Chemical Physics, 2002, College Park: American Institute of Physics, pp. 557-564

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  • Publication Title: Journal of Chemical Physics
  • Volume: 118
  • Issue: 2
  • Page Start: 557
  • Page End: 564
  • Pages: 8
  • Peer Reviewed: Yes

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  • January 8, 2003

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  • March 17, 2015, 10:38 a.m.

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Schwartz, Martin; Peebles, Lynda R.; Berry, Rajiv & Marshall, Paul. A computational study of chlorofluoro-methyl radicals, article, January 8, 2003; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc501416/: accessed December 15, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.