ISSN:
0749-1581
Keywords:
Ab initio GIAO—CHF
;
13C nuclear shielding
;
Hydrocarbons
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The results of some ab initio GIAO—CHF 13C shielding calculations for some hydrocarbons, performed with several basis sets, are reported and compared with experimental data. Optimized and experimental molecular geometries have been used in these calculations. The effect of the choice of basis set and geometric parameters on the calculated shieldings are discussed.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260301117
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