✦ LIBER ✦

Ab initioLCAO-MO-SCF calculation of the electrostatic molecular potential of chlorpromazine and promazine

✍ Scribed by Carlo Petrongolo; Harry J. T. Preston; Joyce J. Kaufman

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 578 KB
Volume: 13
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560130402

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The electrostatic potential V(r) arising from the ab initio LCAO‐MO‐SCF wave functions of chlorpromazine (CPZ) and promazine (PZ) has been calculated and discussed. In this approximation, the most probable sites of attack and reaction paths of electrophilic reagents are pointed out and compared. The analysis of V(r) shows that the phenothiazine group has strong nucleophilic properties which are influenced by the phenothiazine substituent and that the electrostatic reactivity of CPZ and PZ is decidedly different near the phenothiazine substituent and similar near the side chain N atom. The dependence of V(r) on the accuracy of the wave function has also been discussed by comparing some ab initio results on pyrrole, pyrazole, and imidazole obtained with a large basis set with an ab initio minimum basis set and with CNDO calculations.

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