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Calculation of nuclear spin-spin coupling constants by SCF perturbation theory with MINDO/3 approximation

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Abstract

LCAO-MO-SCF-MINDO/3 approximation is used to calculate nuclear spin-spin couplings,n J AB, between magnetic nuclei A and B (A, B ≡1H,13C,19F) separated byn bonds in a number of molecules. The theory predicts reasonably good values for directly bonded couplings (except those involving fluorine), but the results for multi-bond couplings are not so encouraging. Reasons for this deficiency of the theory are examined in the text.

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Authors and Affiliations

  1. Department of Chemistry, Banaras Hindu University, 221005, Varanasi, India

    Prabhat K. K. Pandey & P. Chandra

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  1. Prabhat K. K. Pandey
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  2. P. Chandra
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Based on Ph.D. Thesis of P. K. K. Pandey, Banaras Hindu University, 1977.

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Pandey, P.K.K., Chandra, P. Calculation of nuclear spin-spin coupling constants by SCF perturbation theory with MINDO/3 approximation. Theoret. Chim. Acta 50, 211–221 (1978). https://doi.org/10.1007/BF00632192

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  • DOI: https://doi.org/10.1007/BF00632192

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