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The calculation of NMR spin-spin coupling constants using standard LCAO-SCF-MO methods

Authors
Journal
Journal of Magnetic Resonance (1969)
0022-2364
Publisher
Elsevier
Publication Date
Volume
26
Issue
2
Identifiers
DOI: 10.1016/0022-2364(77)90177-9

Abstract

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 13CH and 13C 13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.

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