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Calculation of 2J(HH) and 1J(CH) for transition metal methyl compounds; evidence for geometric dependence of 2J(HH)

✍ Scribed by Jennifer C. Green; Martin P. Payne

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 520 KB
Volume: 25
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260250618

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✦ Synopsis

Calculations of 'J(HH) and 'J(CH) for CH4, TiC13CH3, Mn(CO)&H, and Zn(CH3)' as a function of C-H distance and M-C-H

angle have been carried out, based on the extended Hiickel method. The positive geminal coupling constant found for TiC13CH3 is shown to be caused by the small Ti-C-H angle, and the results suggest that the sign and magnitude of the geminal coupling constant in methyl groups could be a useful probe of their solution structure.

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