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A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

✍ Scribed by Menjun Zhu; Fei Ge; Runliang Zhu; Xueye Wang; Xiaoyan Zheng

Book ID
118429178
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
669 KB
Volume
80
Category
Article
ISSN
0045-6535

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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