含氮有机化合物疏水常数的量化研究  

Study on Hydrophobic Parameter of Nitric Compounds by Quantum Calculation

作　　者：李新华[1] 李文静[2] 

机构地区：[1]温州师范学院化学系,浙江温州325027 [2]浙江大学化学系,浙江杭州310027

出　　处：《科技通报》2002年第1期43-47,共5页Bulletin of Science and Technology

摘　　要：采用 Mc Rea的理论和 L ondon的分散式 ,结合疏水常数的理论公式 ,运用量子化学计算研究了 146个含氮有机化合物体系 ,通过多元逐步线性回归关联得一含有三个参数的方程 (N=146 ,S=0 .36 ,F=4 0 4 .5 ,R=0 .95 ) .研究发现该类分子的疏水常数与分子的电性具有良好的相关性 ,但是分子体积的影响也不能忽略 .最后对影响含氮有机分子疏水常数的原因进行了分析 .According to the theory of McRea, the detract form of London and the theoretical formula of calculation hydrophobic parameter, 146 nitric compounds with abundant substituted groups were studied using quantum calculation and a correlated equation with three indexes was obtained through MLR calculation(N=146, S=0.36, F=404.5, R=0.95). It was found that the logP of this kind nitric compound has good correlation with electronic properties of molecules, but the effect of molecular volume has to be considered. Finally, the reason of the influences mentioned above was discussed.

关 键 词：含氮化合物 疏水常数 量化计算 QSAR 定量构效关系 

分 类 号：O621.13[理学—有机化学]