A molecular electrostatic-potential study of acesulfame

Document Type

Article

Publication Date

1-1-1988

Abstract

Molecular electrostatic-potential maps are reported for the anionic and neutral forms of acesulfame (6-methyl-1,2,3-oxathiazin-4(3H)-one-2,2-dioxide), a sweetener structurally similar to saccharin. The maps generated by methods based on a minimum basis set (STO-3G) and on a polarization basis set (3-21G*) are almost identical with respect to their contour levels. From the contour maps, broad and deep electrostatic-potential minima were found near the SO2 and NC=O functionalities in the anion. The electrostatic potential minima directly correspond to the reactive sites proposed by Jakinovich for the interaction fo saccharin with its receptor. © 1988.

Identifier

0023767180 (Scopus)

Publication Title

Analytica Chimica Acta

External Full Text Location

https://doi.org/10.1016/S0003-2670(00)83897-0

ISSN

00032670

First Page

213

Last Page

218

Issue

C

Volume

210

Grant

CPE-8404363

Fund Ref

National Science Foundation

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