期刊论文

Peng Guowen

中文

化学学报

0567-7351

2011

69

3

305-310

国家自然科学基金（Nos.50774047,10975071）； 湖南省教育厅科研项目（No.10C1180）； 衡阳市科技局项目（No.2010ks32）资助项目；

本校为第一且通讯机构

在拓扑化学理论基础上,从手性分子中成键原子的结构特征和手性原子所处的局部化学微环境出发,应用密度泛函理论(DFT),在B3LYP/6-31+G(d)水平上计算所得距离代替传统二维距离,结合分子中各原子的支化度,应用原子的平衡电负性对分子图进行着色,并引入手性校正因子进行校正,得到新型的手性拓扑指数w1和w2.采用偏最小二乘回归法建立了18种手性羟基酸和氨基酸的薄层色谱保留指数RM的定量结构-保留拓扑模型,并用这种模型对RM进行预测.结果表明预测结果和实验值吻合较好.同时对拓扑模型采用留一交叉检验法(leave-one-out cross-validation,LOO-CV)和外检验相结合的方法进行测试,测试结果显示模型具有良...

Based on topological chemical theory, as well as the bonding atomic structural features and the local chemical microenvironment, we introduced two new chiral topological indices w1, w2, with the space distance between atoms using density functional theory (DFT) at the B3LYP/6-31+G(d) level instead of the traditional topographic distance in two-dimensional topographic distance matrix. In the paper, we also colored all atoms in molecular graph with equilibrium electro-negativity based on distance matrix and branch vertex of atoms in a molecule, and corrected the distance matrix by chiral factors...