【摘 要】
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This paper presents a new molecular connectivity wherein the atomic delta value is weighted by the Mulliken bond order, and thus connects effectively the molecu
【出 处】
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Journal of Zhejiang University Science
论文部分内容阅读
This paper presents a new molecular connectivity wherein the atomic delta value is weighted by the Mulliken bond order, and thus connects effectively the molecular orbital theory with the topological theory and converts the molecular connectivity method into a novel quantum topology method. Comparison of the atomic delta value of the molecular connectivity with the value of the Mulliken bond order, showed that they have similar physical meanings. The calculated new molecular connectivity indexes of some typical hydrocarbons showed good correlation with their volumes, hydrophobic constants and thermodynamic properties, respectively.
This paper presents a new molecular linkage in the atomic delta value is weighted by the Mulliken bond order, and thus connecting effectively the molecular orbital theory with the topological theory and converts the molecular connectivity method into a novel quantum topology method. Comparison of the atomic delta value of the molecular connectivity with the value of the Mulliken bond order, showed that they have similar physical meanings. The calculated new molecular connectivity indexes of some typical hydrocarbons showed good correlation with their volumes, hydrophobic constants and thermodynamic properties, respectively.
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