Quantum chemical estimation of reactivity of 2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-ones in electrophilic aromatic substitution |
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| Authors: | Ausra Vektariene Gytis Vektaris |
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| Affiliation: | 1. Institute of Biochemistry, Mokslininku 12, 08662, Vilnius, Lithuania;2. Vilnius University Research Institute of Theoretical Physics and Astronomy, A. Gostauto 12, 01108, Vilnius, Lithuania |
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| 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(1H)-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(1H)-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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