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3-D QSAR study on a set of nitroaromatic compounds

✍ Scribed by Man Xu; Aiqian Zhang; Shuokui Han; Liansheng Wang

Book ID
111783427
Publisher
Springer
Year
2002
Tongue
English
Weight
147 KB
Volume
47
Category
Article
ISSN
1001-6538

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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 ΞΌ were selected as quantum chemical descriptors. The acute toxicity (βˆ’lg L