Theoretical Calculation of 1JCH Based on Atom Charges

Abstract

Abstract:

In this study, we calculate atomic net charge of 32 compounds using quantum chemical calculation. A generalized semiempirical relationship was used to compute the nuclear spin-spin coupling constants in these compounds. The obtained semiempirical relationship was then validated using 5 compounds as the test set. The computed results of the 32 training compounds and the 5 test compounds were all in good agreement with the experimental data. It was concluded that semiempirical relationship obtained in this study can be applied to calculate nuclear spin-spin coupling constants and that atomic net charge calculated by charge equilibration method (QEq) provides more reliable results than other parameters.

Key words: atomic net charge, nuclear spin-spin coupling constant, quantum chemical calculation, s-character

CLC Number:

O641.12

XUE Chen，XU Heng*. Theoretical Calculation of 1JCH Based on Atom Charges[J]. Chinese Journal of Magnetic Resonance.

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