✦ LIBER ✦
Theoretical study of the γ-gauche effect for an n-paraffin by using an ab initio GIAO–CHF procedure
✍ Scribed by Hiromichi Kurosu; Isao Ando; Graham A. Webb
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 292 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Ab initio ^13^C 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.