Correlation of molecular magnetic susceptibility anisotropy and nuclear spin-spin coupling constants for some planarg compounds
✍ Scribed by Ted Schaefer
- Publisher
- Elsevier Science
- Year
- 1975
- Weight
- 277 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0022-2364
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## 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′ c
Spin-spin couphng tensors are calculated using self-consistent perturbation theory and INDO wavefunctions, in order to estimate whether neglect of their anisotropy influences molecular dimensions deduced from the NMR spectra of partially oriented solutes. It is found that anisotropy of cis and r~arr