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Calculations of the orbital diamagnetic contribution to nuclear spin-spin coupling constants for molecules with multiple bonds

✍ Scribed by Richard E. Overill; Victor R. Saunders

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 290 KB
Volume: 106
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)80225-0

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✦ Synopsis

Ab initio SCF and Cl calculations of the orbital diama:gwtic contribution to nuclear spin-spin coupling constants ha\c been performed for a series of moicculcs containinp multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and gcminal proton-proton couplings which oppose and dominate tic corrcsponding orbital paramagctic contributions.

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