Some comments on valence bond representations for the radical exchange reaction X· + R:Y → X:R + Y·

Journal of Physical Chemistry A

Volumn 111, Issue 50, 2007, Pages 13278-13282

  Harcourt, Richard D ^a   Schaefer, Karin ^b   Coote, Michelle L ^c  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b UNIVERSITY OF MUNICH   (Germany)

^c AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT BONDS; FREE RADICALS; REACTION KINETICS;

GENERALIZED RADICAL EXCHANGE REACTIONS; RADICAL EXCHANGE REACTIONS; REACTANTS;

VALENCE BANDS;

EID: 38149115254     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076864p     Document Type: Article

References (13)

1. (a) Harcourt, R. D. J. Mol. Struct.:THEOCHEM 1991, 229, 39
2. (see also Harcourt, R. D. J. Mol. Struct.:THEOCHEM 1992, 253, 363 for asimilar approach to nucleophilic substitution reactions and corrections for the 1991 paper.)
3. (b) Harcourt, R. D. Eur. J. Inorg. Chem. 2000, 1901.
4. (c) Harcourt, R. D. J. Phys. Chem. A 2003, 107, 10324.
5. Harcourt, R. D.; Ng, R. J. Phys. Chem. 1993, 97, 12210;
6. Corrections: Harcourt, R. D.; Ng, R. J. Phys. Chem. 1994, 98, 3226.
7. PC can be formulated to accommodate up to five of the AO basis functions.
8. Hiberty, P. C.; Megret, C.; Song, L.; Wu, W.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 2836.
9. -) is used for the three active-space electrons.
10. Benneyworth, P. R.; Balint-Kurti, G. G.; Davis, M. J.; Williams, I. H. J. Phys. Chem. 1992, 96, 4347.
11. (a) Harcourt, R. D.; Roso, W. Can. J. Chem. 1978, 56, 1093.
12. 2, see: Harcourt, R. D.; Klapötke, T. M.; Li, J. Inorg. Chim. Acta, 2005, 358, 4049;
13. addendum: 2006, 359, 2328.