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• W2080772569 abstract "A modified adjacency matrix was developed to delineate the chemical graph of a compound, in which the element aii along the diagonal of the matrix reflects the numbers of the lone-pair electrons and π bonds of the ith atom, and the off-diagonal element aij of the matrix characterizes whether the jth non-hydrogen atom is bonded to the ith non-hydrogen atom as well as the number of hydrogen atoms bonded to the jth non-hydrogen atom. The corresponding vertex-degree matrix can distinguish the non-hydrogen atoms in the compound better than that from the original adjacency matrix. Based on the newly proposed adjacency matrix, modified molecular connectivity indices (mMCIs) were proposed as structural descriptors for organic compounds, which were applied to the QSPR studies on the boiling point temperature, molar volume and molar refraction of alkanes, alkenes and alcohols. The results show that, in most cases, the mMCIs give improved correlations than the original molecular connectivity indices (MCIs), which are particularly suitable to distinguish isomers." @default.
• W2080772569 created "2016-06-24" @default.
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• W2080772569 date "2003-11-01" @default.
• W2080772569 modified "2023-10-17" @default.
• W2080772569 title "Modified Connectivity Indices and Their Application to QSPR Study" @default.
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• W2080772569 doi "https://doi.org/10.1021/ci034093q" @default.
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