Abstract
The Fermi contact contribution to the spin-spin coupling constants has been calculated by standard extended Hückel, CNDO/2, and STO-3G LCAO-MO procedures. Twenty-two reference compounds have been studied and 99 coupling constants were computed including the directly bound 13CH and 13C13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.
Original language | English |
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Pages (from-to) | 317-332 |
Number of pages | 16 |
Journal | Journal of Magnetic resonance |
Volume | 26 |
Issue number | 2 |
DOIs | |
Publication status | Published - 1977 |