✦ LIBER ✦
Theoretical nuclear spin–spin coupling constants using atom–atom polarizabilities. 13CH and HH′ coupling constants of some [2.2.1] bicyclic compounds using the INDO approximation
✍ Scribed by Heikki Joela
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 288 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Theoretical nuclear spin–spin coupling constants are calculated using mutual and self atom–atom polarizabilities according to a theory where no semi‐empirical parameters are used, except Slater exponents which can be obtained from other sources. As an application, the ^13^CH and HH′ couplings of some [2.2.1] bicyclic compounds are calculated with the aid of INDO molecular orbitals and compared with the experimentally obtained coupling constants.