ISSN:
0030-4921
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1270030511
