ISSN:
0749-1581
Keywords:
γ-Gauche effect
;
ab initio GIAO-CHF
;
13C nuclear shielding
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio 13C nuclear shielding calculations of the γ-gauche effect for an n-paraffin using the GIAO-CHF procedure are reported. The geometrical parameters used are optimized for each dihedral angle. The dihedral angle dependences of shielding constant calculations are carried out and the γ-gauche effect on n-octane is discussed.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260310417
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