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

doi:10.1021/ci0340052

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

2 Citations (Scopus)

Abstract

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 A_i). 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.

Original language	English
Pages (from-to)	773-778
Number of pages	6
Journal	Journal of Chemical Information and Computer Sciences
Volume	43
Issue number	3
DOIs	https://doi.org/10.1021/ci0340052
Publication status	Published - 1-May-2003

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@article{79a2f835d16a4f3e8478d146c17ca744,

title = "External factor variable connectivity index",

abstract = "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.",

author = "Hu, {Qian Nan} and Liang, {Yi Zeng} and Wang, {Ya Li} and Xu, {Cheng Jian} and Zeng, {Zhong Da} and Fang, {Kai Tai} and Peng, {Xiao Ling} and Yin Hong",

year = "2003",

month = may,

day = "1",

doi = "10.1021/ci0340052",

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TY - JOUR

T1 - External factor variable connectivity index

AU - Hu, Qian Nan

AU - Liang, Yi Zeng

AU - Wang, Ya Li

AU - Xu, Cheng Jian

AU - Zeng, Zhong Da

AU - Fang, Kai Tai

AU - Peng, Xiao Ling

AU - Hong, Yin

PY - 2003/5/1

Y1 - 2003/5/1

N2 - 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.

AB - 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.

U2 - 10.1021/ci0340052

DO - 10.1021/ci0340052

M3 - Article

AN - SCOPUS:0038173398

SN - 0095-2338

VL - 43

SP - 773

EP - 778

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

IS - 3

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