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Ab initio13C nuclear shielding calculations for some hydrocarbons using the GIAO procedure

✍ Scribed by Hiromichi Kurosu; Graham A. Webb; Isao Ando

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 278 KB
Volume: 30
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260301117

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✦ Synopsis

Abstract

The results of some ab initio GIAOCHF ^13^C 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.

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