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QSAR models of the inhalation toxicity of organic compounds

✍ Scribed by O. A. Raevsky; E. A. Modina; O. E. Raevskaya


Book ID
106492330
Publisher
Springer
Year
2011
Tongue
English
Weight
133 KB
Volume
45
Category
Article
ISSN
0091-150X

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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