ELECTRONEGATIVITY EQUALIZATION METHOD FOR THE CALCULATION OF ATOMIC CHARGES IN MOLECULES

被引：1065

作者：

MORTIER, WJ

GHOSH, SK

SHANKAR, S

机构：

[1] UNIV N CAROLINA, DEPT CHEM, CHAPEL HILL, NC 27514 USA

[2] CATHOLIC UNIV LEUVEN, OPPERVLAKTESCHEIKUNDE LAB, B-3030 HEVERLE, BELGIUM

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1986年 / 108卷 / 15期

关键词：

D O I：

10.1021/ja00275a013

中图分类号：

O6 [化学];

学科分类号：

0703 [化学];

摘要：

引用

页码：4315 / 4320

页数：6

共 39 条

[1]

ATOMS IN MOLECULES [J].

BADER, RFW .

ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15

[2]

QUANTUM-THEORY OF ATOMS IN MOLECULES - DALTON REVISITED [J].

BADER, RFW ;

NGUYENDANG, TT .

ADVANCES IN QUANTUM CHEMISTRY, 1981, 14 :63-124

[3]

Coulson C. A., 1961, VALENCE

[4]

HETEROPOLAR ONE-ELECTRON BOND [J].

FEINBERG, MJ ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (12) :5804-+

[5]

FLISZAR S, 1983, CHARGE DISTRIBUTIONS, P20

[6]

REPRESENTATION OF ELECTRON-DENSITIES .1. SPHERE FITS TO TOTAL ELECTRON-DENSITY SURFACES [J].

FRANCL, MM ;

HOUT, RF ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (03) :563-570

[7]

ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY - A RAPID ACCESS TO ATOMIC CHARGES [J].

GASTEIGER, J ;

MARSILI, M .

TETRAHEDRON, 1980, 36 (22) :3219-3228

[8]

THE NATURE OF THE CHARGED SILVER CLUSTERS IN DEHYDRATED ZEOLITES OF TYPE-A [J].

GELLENS, LR ;

MORTIER, WJ ;

SCHOONHEYDT, RA ;

UYTTERHOEVEN, JB .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (19) :2783-2788

[9]

ELECTRON-DENSITY ANALYSIS OF SUBSTITUTED CARBONYL GROUPS [J].

GRIER, DL ;

STREITWIESER, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (13) :3556-3564

[10]

Gutmann V., 1978, DONOR ACCEPTOR APPRO

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