Electrostatic potential and electric field mapping of some sweeteners of the suosan series: A search for the structure–activity relationship

C. Santhosh; P. C. Mishra

doi:10.1002/qua.560510510

Electrostatic potential and electric field mapping of some sweeteners of the suosan series: A search for the structure–activity relationship

C. Santhosh, P. C. Mishra

Department of Atomic and Molecular Physics, Manipal

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

Electrostatic potential and electric field maps of some suosan series of sweeteners have been studied. Geometries optimized using the MNDO molecular orbital method and charge distributions obtained by the Mulliken population analysis were employed in the calculations. Sweetness potencies of the molecules were compared with electrostatic potentials and electric field strengths near the terminal COOH group. The observed sweetness potencies of the compounds and calculated electric fields near the carbonyl oxygen of the COOH group are found to be strongly correlated. © 1994 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	335-341
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	51
Issue number	5
DOIs	https://doi.org/10.1002/qua.560510510
Publication status	Published - 01-01-1994

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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N2 - Electrostatic potential and electric field maps of some suosan series of sweeteners have been studied. Geometries optimized using the MNDO molecular orbital method and charge distributions obtained by the Mulliken population analysis were employed in the calculations. Sweetness potencies of the molecules were compared with electrostatic potentials and electric field strengths near the terminal COOH group. The observed sweetness potencies of the compounds and calculated electric fields near the carbonyl oxygen of the COOH group are found to be strongly correlated. © 1994 John Wiley & Sons, Inc.

AB - Electrostatic potential and electric field maps of some suosan series of sweeteners have been studied. Geometries optimized using the MNDO molecular orbital method and charge distributions obtained by the Mulliken population analysis were employed in the calculations. Sweetness potencies of the molecules were compared with electrostatic potentials and electric field strengths near the terminal COOH group. The observed sweetness potencies of the compounds and calculated electric fields near the carbonyl oxygen of the COOH group are found to be strongly correlated. © 1994 John Wiley & Sons, Inc.

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Electrostatic potential and electric field mapping of some sweeteners of the suosan series: A search for the structure–activity relationship

Abstract

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