| 应用键轨道连接矩阵方法预测烷烃折光率. |
| |
| 引用本文： | 曹晨忠,高硕.应用键轨道连接矩阵方法预测烷烃折光率.[J].化学物理学报,2007,20(2):149-154. |
| |
| 作者姓名： | 曹晨忠 高硕 |
| |
| 作者单位： | 湖南科技大学化学化工学院， 湘潭411201,湖南科技大学化学化工学院， 湘潭411201；中南大学化学化工学院，长沙410083 |
| |
| 基金项目： | This work was supported by the National Natural Science Foundation of China (No.20472019), the Natural Science Foundation of Hunan Province (No.06JJ20002) and the Key Scientiˉc Research Fund of Hunan Province Education Department (No.04A015). |
| |
| 摘 要： | 应用键轨道连接矩阵方法提取结构参数PX1CC和PX1CH， 并用于建立预测烷烃折光率的QSPR模型．该模型不仅预测精度较高(其误差仅为0.0048)，而且模型中采用的参数表达了直接与分子的折光能力相关的结构信息(即烷烃分子中电子被极化的能力)．此参数提取简单，既具备拓扑指数简单、易算，物理意义明确．
|
| 关 键 词： | 结构参数，键轨道连接矩阵，折光率，烷烃 |
| 收稿时间： | 2006/7/21 0:00:00 |
Bond Orbital-Connection Matrix Method to Predict Refractive Indices of Alkanes |
| |
| Chen-zhong Cao and Shuo Gao.Bond Orbital-Connection Matrix Method to Predict Refractive Indices of Alkanes[J].Chinese Journal of Chemical Physics,2007,20(2):149-154. |
| |
| Authors: | Chen-zhong Cao and Shuo Gao |
| |
| Institution: | School of Chemistry and Chemical Engineering, Hunan University of Science and Technology,Xiangtan 411201, China,School of Chemistry and Chemical Engineering, Hunan University of Science and Technology,Xiangtan 411201, China; School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China |
| |
| Abstract: | |
| |
| Keywords: | |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
