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QSAR Study of the Toxicity of Nitrobenzenes to River Bacteria andPhotobacterium phosphoreum

โœ Scribed by X. Yuan; G. Lu; P. Lang


Book ID
105828278
Publisher
Springer
Year
1997
Tongue
English
Weight
81 KB
Volume
58
Category
Article
ISSN
0007-4861

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## Abstract The DFTโ€B3LYP method, with the basis set 6โ€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 ฮผ were selected as quantum chemical descriptors. The acute toxicity (โˆ’lg L