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Quantum chemical estimation of reactivity of 2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-ones in electrophilic aromatic substitution

✍ Scribed by Ausra Vektariene; Gytis Vektaris

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
267 KB
Volume
15
Category
Article
ISSN
1042-7163

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✦ Synopsis

Abstract

DFT B3LYP calculation study was employed to estimate the regioselectivity of an electrophilic aromatic substitution in functionalized 2,3,4,5‐tetrahydro‐1,5‐benzodiazepin‐2(1__H__)‐ones. Charge density, frontier molecular orbital study, energetics of σ‐complex intermediates of electrophilic substitution reactions in the 2,3,4,5‐tetrahydro‐1,5‐benzodiazepin‐2(1__H__)‐ones yield information on different reactivity of aromatic sites. © 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:263–270, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20015

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