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Ab initio 13 C nuclear shielding calculations for some hydrocarbons using the GIAO procedure
Author(s) -
Kurosu Hiromichi,
Webb Graham A.,
Ando Isao
Publication year - 1992
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260301117
Subject(s) - chemistry , electromagnetic shielding , basis set , ab initio , computational chemistry , ab initio quantum chemistry methods , molecule , density functional theory , organic chemistry , physics , quantum mechanics
The results of some ab initio GIAOCHF 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.