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QSAR Study of the Reduction of Nitroaromatics by Fe(II) Species

✍ Scribed by Colón, Dalizza; Weber, Eric J.; Anderson, James L.

Book ID: 127089380
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 200 KB
Volume: 40
Category: Article
ISSN: 0013-936X
DOI: 10.1021/es052425x

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## Abstract The DFT‐B3LYP method, with the basis set 6‐311G\*\*, was employed to calculate the molecular geometries and electronic structures of 31 nitroaromatics. __E__~HOMO~, __E__~LUMO~, __Q__~C~, __Q__~N~, __Q__~NO2~ and μ were selected as quantum chemical descriptors. The acute toxicity (−lg L