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

Research output: Contribution to journalArticle

9 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 languageEnglish
Pages (from-to)335-341
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume51
Issue number5
DOIs
Publication statusPublished - 01-01-1994

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Sweetening Agents
potential fields
Electrostatics
Electric fields
electrostatics
electric fields
electric field strength
charge distribution
molecular orbitals
Charge distribution
Molecular orbitals
oxygen
geometry
Oxygen
molecules
Molecules
Geometry
aspartic acid-beta-4-nitroanilide

All Science Journal Classification (ASJC) codes

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

Cite this

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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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