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Digitale Medien

A semi-empirical MO calculation of 13C chemical shifts - I: Alkanes (1971)

Solkan, V. N. ; Mamayev, V. M. ; Sergeyev, N. M. ; [weitere]

Chichester : Wiley-Blackwell

Organic Magnetic Resonance 3 (1971), S. 567-573

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Details

ISSN: 0030-4921

Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 13C shielding constants have been calculated for a series of alkanes, methane to pentane. The quantities σd and σp have been obtained, using an average excitation energy approximation and the extended Hückel MO wave functions in terms of the Pople method. The results fit the experimental data and the VB results of Grant et al. fairly well. The quantity σd varies within a wide range for carbon atoms of various degrees of substitution. Two conformations of the hydrocarbons studied have been calculated. The results show that the 13C chemical shifts may be used for conformational analysis.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/mrc.1270030511

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