التفاصيل البيبلوغرافية
| العنوان: |
A computational study of chlorofluoro-methyl radicals. |
| المؤلفون: |
Schwartz, M., Peebles, L. R., Berry, R. J., Marshall, Paul |
| المصدر: |
Journal of Chemical Physics; 1/8/2003, Vol. 118 Issue 2, p557, 8p, 4 Charts, 2 Graphs |
| مصطلحات موضوعية: |
RADICALS (Chemistry), EXCITON theory, GAUSSIAN processes |
| مستخلص: |
Chorine- 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 CHF[sub 2], CF[sub 3], CH[sub 2]Cl, CHCl[sub 2], and CCl[sub 3], we compute &DElta;[sub f]H[sup 0, sub 298] values of -241.2, -465.9, 117.0, 91.1, and 72.2 kJ mol[sup -1], respectively, which agree with well-established experimental values to within 2.2 kJ mol[sup -1]. For the more poorly characterized molecules CH[sub 2]F, CHClF, CClF[sub 2], and CCl[sub 2]F we compute Δ[sub f]H[sup 0, sub 298] values of -29.0, -63.8, -274.7, and -94.3 kJ mol[sup -1], respectively, with recommended confidence limits of ±4.1 kJ mol[sup -1]. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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