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Electrostatic potentials of some dibenzo-p-dioxins in relation to their biological activities

✍ Scribed by Jane S. Murray; Peter Politzer

Publisher
Springer
Year
1987
Tongue
English
Weight
524 KB
Volume
72
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Evaluation of a finite multipole expansi
Evaluation of a finite multipole expansion technique for the computation of electrostatic potentials of dibenzo-p-dioxins and related systems
✍ Jane S. Murray; M. Edward Grice; Peter Politzer; James R. Rabinowitz πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 692 KB

The electrostatic potential V(r) that the nuclei and electrons of a molecule create in the surrounding space is well established as a guide in the study of molecular reactivity, and particularly, of biological recognition processes. Its rigorous computation is, however, very demanding of computer ti

A comparative analysis of the electrosta
A comparative analysis of the electrostatic potentials of some structural analogues of 2,3,7,8-tetrachlorodibenzo-p-dioxin and of related aromatic systems
✍ Jane S. Murray; Patricia Evans; Peter Politzer πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 871 KB

## Abstract We have carried out an ab initio STO‐5G computational analysis of the electrostatic potentials of four structural analogues of the highly toxic 2,3,7,8‐tetrachlorodibenzo‐__p__‐dioxin (TCDD) and four related aromatic systems benzo[a]pyrene, benz[a]anthracene, and two isomeric benzoflavo