The E-state as an extended free valence

被引：39

作者：

Kier, LB ^{[1
]}

Hall, LH ^{[1
]}

机构：

[1] EASTERN NAZARENE COLL,DEPT CHEM,QUINCY,MA 02170

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1997年 / 37卷 / 03期

关键词：

D O I：

10.1021/ci970002b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The relationship between the electrotopological state index (E-state) and the molecular orbital based index of free valence is examined. The dependence of both on electronegativity and topology are developed from comparative values. Calculations of both indices for a diverse set of conjugated carbons reveal a significant correlation. Since the E-state index is calculated for heteroatoms and all sigma bonded atoms, it represents an extention of the concept of free valence applied to all atoms in a molecule.

引用

页码：548 / 552

页数：5

共 15 条

[1] THE THEORY OF THE STRUCTURE OF FREE RADICALS [J].

COULSON, CA .

DISCUSSIONS OF THE FARADAY SOCIETY, 1947, 2 :9-18

[2]

COULSON CA, 1948, VALENCE, P271

[3]

COULSON CA, DICT PI ELECTRON CAL

[4]

GUTMAN I, 1978, CROAT CHEM ACTA, V51, P29

[5] THE ELECTROTOPOLOGICAL STATE - STRUCTURE INFORMATION AT THE ATOMIC LEVEL FOR MOLECULAR GRAPHS [J].

HALL, LH ;

MOHNEY, B ;

KIER, LB .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (01) :76-82

[6] THE ELECTROTOPOLOGICAL STATE - AN ATOM INDEX FOR QSAR [J].

HALL, LH ;

MOHNEY, B ;

KIER, LB .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1991, 10 (01) :43-51

[7] ELECTRONEGATIVITY .1. ORBITAL ELECTRONEGATIVITY OF NEUTRAL ATOMS [J].

HINZE, J ;

JAFFE, HH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1962, 84 (04) :540-&

[8]

KELLOGG G, 1997, J COMP AIDED MOL DES, V10, P513

[9] DERIVATION AND SIGNIFICANCE OF VALENCE MOLECULAR CONNECTIVITY [J].

KIER, LB ;

HALL, LH .

JOURNAL OF PHARMACEUTICAL SCIENCES, 1981, 70 (06) :583-589

[10] AN ELECTROTOPOLOGICAL-STATE INDEX FOR ATOMS IN MOLECULES [J].

KIER, LB ;

HALL, LH .

PHARMACEUTICAL RESEARCH, 1990, 7 (08) :801-807

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