Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
A Molecular Orbital Study of the Electronic Structure of Some 6-Substituted Uracils
Paul George Abdul-AhadGraham Alan Webb
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1987 Volume 60 Issue 3 Pages 1125-1128

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Abstract

Semiempirical molecular orbital calculations are performed on a series of 28 6-[2-(substituted phenyl)hydrazino]uracils. Approximate ground state electronic properties are obtained for each molecule studied as well as the electrostatic potentials. First and second order interaction energies are calculated for some selected point charges in the vicinity of the parent molecule. The best correlations obtained between the biological activity and the electronic and steric indicies are considered in a mechanistic context.

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