Calculations of the orbital diamagnetic contribution to nuclear spin-spin coupling constants for molecules with multiple bonds |
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Authors: | Richard E. Overill Victor R. Saunders |
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Affiliation: | Computer Centre, King''s College, Strand, London WC2R 2LS, UK;SERC Daresbury, Laboratory, Warrington WA4 4AD, UK |
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Abstract: | Ab initio SCF and Cl calculations of the orbital diamagnetic contribution to nuclear spin-spin coupon constants have been performed for a series of molecules containing multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and geminal proton-proton couplings which oppose and dominate the corresponding orbital paramagnetic contributions. |
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