可变的分子连接性指数在有机化合物反磁磁化率拓扑研究中的应用

Application of variable molecular connectivity indices for topological research on diamagnetic susceptibilities of organic compounds

For predicting the molar diamagnetic susceptibilities of organic compounds,a variable molecular connectivity index mχ′ and its converse index mχ″ based on adjacency matrix of molecular graphs and the variable atomic valence connectivity index δ′i were proposed.The optimal values of parameters a,b,and y included in definition of δ′i,mχ′ and mχ″ can be found by optimization method.When a=1.10,b=2.8,and y=0.36,a good five-parameter model can be constructed from mχ′ and mχ″ by using the best subsets regression analysis method for the molar diamagnetic susceptibilities of organic compounds.The results showed that the current method is more effective than literature methods for estimating the molar diamagnetic susceptibility of an organic compound.

For predicting the molar diamagnetic susceptibilities of organic compounds, a variable molecular connectivity index ^mX′ and its converse index ^mX＂ based on adjacency matrix of molecular graphs and the variable atomic valence connectivity index δ′ were proposed. The optimal values of parameters a, b, and y included in definition of δ′i, ^mX′ and ^mX″ can be found by optimization method. When a=1.10, b=2.8, and y=0.36, a good five-parameter model can be constructed from ^mX′ and ^mX″ by using the best subsets regression analysis method for the molar diamagnetic susceptibilities of organic compounds. The results showed that the current method is more effective than literature methods for estimating the molar diamagnetic susceptibility of an organic compound.