External factor variable connectivity index

Qian Nan Hu, Yi Zeng Liang*, Ya Li Wang, Cheng Jian Xu, Zhong Da Zeng, Kai Tai Fang, Xiao Ling Peng, Yin Hong

*Bijbehorende auteur voor dit werk

    OnderzoeksoutputAcademicpeer review

    8 Citaten (Scopus)

    Samenvatting

    A new variable index, external factor variable connectivity index (EFVCI), is proposed, in which the atomic attribute is divided into two parts. The innate part is denoted as outer-shell electrons and external part or perturbation by other atoms is represented as summation, multiplied by a variable x, of squared reciprocal matrix of i row (corresponds to atom Ai). The division of atomic attribute in EFVCI is interpreted by using topological structure. In the correlation of boiling point of 149 acyclic alkanes, the optimal values will approach to a constant at -0.29 by using the zero to higher order indices of the same series. The new index, with high regression quality (R = 0.9986, s = 2.26, and F = 7088.4), is compared favorably with variable connectivity index and molecular connectivity index.

    Originele taal-2English
    Pagina's (van-tot)773-778
    Aantal pagina's6
    TijdschriftJournal of Chemical Information and Computer Sciences
    Volume43
    Nummer van het tijdschrift3
    DOI's
    StatusPublished - 1-mei-2003

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