DFT Study on the QSAR of Nitroaromatic C
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Yan Xiu-Fen; Xiao He-Ming; Ju Xue-Hai; Gong Xue-Dong
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Article
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2005
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John Wiley and Sons
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English
β 60 KB
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## Abstract The DFTβB3LYP method, with the basis set 6β311G\*\*, 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 (βlg L