MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants
β Scribed by Jian Wan, Chang-Guo Zhan
- Book ID
- 120750074
- Publisher
- Springer
- Year
- 1995
- Tongue
- English
- Weight
- 259 KB
- Volume
- 92
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
The nonempirical NDDO MO method in its unrestricted form has been used to evaluate isotropic hyperfme coupling constants and nuclear spin-spin coupling constants\_ Satlskctory agreement \\ith INDO and experimental results is ob-
11367 and l'he Graduate Program in Chemistry, CDBY (Received in USA 27 January 1976; reoeived in UK for publioation 2j Maroh 1976) Recently, it has been predicted1s2 that the sign of the nmr spin-spin coupling
## Abstract The results obtained using different semiβempirical approaches, namely EHMO, IEHMO, CNDO/2 and INDO, in the calculation of spinβspin coupling constants within the framework of the oneβelectron MO approximation are systematically compared in the case of several classes of organic molecul