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Semi-empirical atomic charges and dipole moments in hypervalent sulfonamide molecules: descriptors in QSAR studies
Journal article   Peer reviewed

Semi-empirical atomic charges and dipole moments in hypervalent sulfonamide molecules: descriptors in QSAR studies

B.W. Clare and C.T. Supuran
Journal of Molecular Structure: THEOCHEM, Vol.428(1-3), pp.109-121
03/1998
DOI: https://doi.org/10.1016/S0166-1280(97)00265-0
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Abstract

The Mulliken and ESP-based atomic charges and dipole moments have been calculated for a group of substituted methanesulfonamides by several ab initio and semi-empirical methods, in order to find the most reliable semi-empirical method of calculating these quantities in hypervalent molecules. It was found that the ab initio Mulliken charges on the sulfonamide H were meaningless, and that the ab initio ESP-based atomic charges calculated using any non-minimal basis set well reproduced the dipole moments. The semi-empirical results were less satisfactory, but in general, the ESP-based charges were more promising than the Mulliken charges, and CNDO-based dipole moments agreed better with ab initio dipole moments than with those calculated by AM1 or PM3. All charges for hypervalent molecules such as sulfonamides, calculated with semi-empirical methods, should be treated with caution.

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Domestic collaboration
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Citation topics
2 Chemistry
2.15 Physical Chemistry
2.15.3 Quantum Chemistry
Web Of Science research areas
Chemistry, Physical
ESI research areas
Chemistry
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