Bond orbital-connection matrix method to predict refractive indices of alkanes

作者：Cao, Chen zhong^*; Gao, Shuo

来源：Chinese Journal of Chemical Physics, 2007, 20(2): 149-154.

DOI：10.1360/cjcp2007.20(2).149.6

• structural descriptor
• bond orbital-connection matrix
• refractive index
• alkane
• haloalkane

Based on the comprehension of the specific structural features affecting the refractive indices of the compounds, two descriptors Sigma X(1CC) and Sigma X(1CH) 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. Sigma X(1CC) and Sigma X(1CH) reflect 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.

• 出版日期2007-4-27
• 单位中南大学; 湖南大学