| Science & Engineering |
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| A NOVEL MOLECULAR CONNECTIVITY METHOD |
| LI Xin-hua, ZHU Long-guan, YU Qing-sen |
| Dept.of Chemistry, Zhejiang University, Hangzhou, 310027, China |
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Abstract 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.
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Received: 28 March 1998
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