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 atom...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.展开更多
文摘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.
