摘要
用20种取代芳烃化合物DFT-B3LYP/6-31G**和B3LYP/6-311G**全优化计算结构参数:分子最高占用和最低空轨道能(EHOMO和ELUMO)、分子次最高占用和次最低空轨道能(ENHOMO和ENLUMO)、分子总能量(ET)、氢原子所带的最高正电荷(QH+)、最负原子的静电荷(Q-)、分子偶极矩(μ)和分子体积(V),对呆鲦鱼急性毒性(-lgLC50)分别进行定量构效关系研究.结果表明:取代芳烃对呆鲦鱼的毒性与ENLUMO和V的相关系数分别为0.986和0.621;建立了20种取代芳烃化合物对呆鲦鱼急性毒性的构效关系式,预测值与实验值基本吻合.
The DFT-B3LYP method, with the basis sets 6-31G^＊＊ and 6-311G^＊＊ , was employed to calculate the molecular geometries and electronic structures of 20 substituted aromatic compounds. EHOMO, ELUMO, ENHOMO, ENLUMO, ET, QH^＋ , Q^- , μ and V were selected as structural descriptors. The acute toxicity （-1gLC50） of such aromatic compounds to Pirnephales prornelas along with the above nine structural parameters, was used to establish the quantitative structure-activity relationships （QSAR）. The results indicate that there is a good multivariate linear relationship between experimental value of the toxicity to Pimephales promelas and the next lowest unoccupied orbital energies （ENLUMO）, the molecular volume （V） ; and the correlation coefficients are 0. 986 and 0. 621, respectively. The values calculated by the model are in good agreement with the experiment values.
出处
《武汉大学学报（理学版）》
CAS
CSCD
北大核心
2008年第4期435-438,共4页
Journal of Wuhan University:Natural Science Edition
基金
安徽省自然科学基金资助项目(2006KJ156B)
关键词
取代芳烃
呆鲦鱼
密度泛函理论
定量构效关系
substituted aromatic compound
Pirnephales prorneZas
density functional theory（DFT）
quantitative structure-activity relationships （QSAR）
