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Bond Orbital-Connection Matrix Method to Predict Refractive Indices of Alkanes
Chen-zhong Cao*,Shuo Gao
Author NameAffiliation
Chen-zhong Cao* School of Chemistry and Chemical Engineering, Hunan University of Science and Technology,Xiangtan 411201, China 
Shuo Gao 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:
Based on the comprehension of the specific structural features affecting the refractive indices of the compounds, two descriptors PX1CC and PX1CH extracted from the bond orbital-connection matrix (BOCM) method were employed to develop a QSPR model for predicting the refractive indices of alkanes, chloroalkanes and bromoalkanes. The obtained results confirmed the usefulness of the BOCM method. PX1CC and PX1CH re°ect the ability of the electronic cloud of the alkanes to be polarized; such ability is correlated with the refractive indices of substances. Therefore, the physical meaning of the obtained model can be rationally interpreted from the physical point of view. The present descriptors obtained by the BOCM method have the merit of topological indices (i.e. facility and rapid calculation of the descriptors) and the advantage of quantum descriptors (i.e. explicitly physical meaning of the parameters), which lead to an expectation of wide use in QSAR studies.
Key words:  Structural descriptor, Bond orbital-connection matrix, Refractive index, Alkane, Haloalkane
FundProject: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).
应用键轨道连接矩阵方法预测烷烃折光率.
曹晨忠*,高硕
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
DOI:10.1360/cjcp2007.20(2).149.6
分类号: