ATOMIC SIZE DEPENDENCE OF BADER ELECTRON POPULATIONS - SIGNIFICANCE FOR QUESTIONS OF RESONANCE STABILIZATION

被引：119

作者：

PERRIN, CL

机构：

[1] Department of Chemistry, University of California, California 92093-0506, D-006 San Diego, La Jolla

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1991年 / 113卷 / 08期

关键词：

D O I：

10.1021/ja00008a011

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Model calculations show that the location of the zero-flux surface depends on the size of atomic orbitals that make up the electronic distribution of molecules. As a result, Bader electron populations exaggerate electron densities at electronegative atoms. The resulting atomic charges are judged to be unreliable, especially as evidence against resonance in carboxylate anions and related species.

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页码：2865 / 2868

页数：4

相关论文

共 31 条

[1] PROPERTIES OF ATOMS IN MOLECULES - ATOMIC VOLUMES [J].

BADER, RFW ;

CARROLL, MT ;

CHEESEMAN, JR ;

CHANG, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (26) :7968-7979

[2] ATOMS IN MOLECULES [J].

BADER, RFW .

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

[3] VIRIAL PARTITIONING OF CHARGE DISTRIBUTIONS AND PROPERTIES OF DIATOMIC HYDRIDES [J].

BADER, RFW ;

BEDDALL, PM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (02) :305-315

[4] MOLECULAR FRAGMENTS OR CHEMICAL BONDS [J].

BADER, RFW .

ACCOUNTS OF CHEMICAL RESEARCH, 1975, 8 (01) :34-40

[5] RELATIONSHIP BETWEEN AMIDIC DISTORTION AND EASE OF HYDROLYSIS IN BASE - IF AMIDIC RESONANCE DOES NOT EXIST, THEN WHAT ACCOUNTS FOR THE ACCELERATED HYDROLYSIS OF DISTORTED AMIDES [J].

BENNET, AJ ;

WANG, QP ;

SLEBOCKATILK, H ;

SOMAYAJI, V ;

BROWN, RS ;

SANTARSIERO, BD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (17) :6383-6385

[6] ATOMIC AND GROUP ELECTRONEGATIVITIES FROM THE ELECTRON-DENSITY DISTRIBUTIONS OF MOLECULES [J].

BOYD, RJ ;

EDGECOMBE, KE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (13) :4182-4186

[7] A NEW POPULATION ANALYSIS BASED ON ATOMIC POLAR TENSORS [J].

CIOSLOWSKI, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (22) :8333-8336

[8] CHARGE-DISTRIBUTIONS AND EFFECTIVE ATOMIC CHARGES IN TRANSITION-METAL COMPLEXES USING GENERALIZED ATOMIC POLAR TENSORS AND TOPOLOGICAL ANALYSIS [J].

CIOSLOWSKI, J ;

HAY, PJ ;

RITCHIE, JP .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (01) :148-151

[9] ACIDITY OF CARBOXYLIC-ACIDS - DUE TO DELOCALIZATION OR INDUCTION [J].

DEWAR, MJS ;

KRULL, KL .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1990, (04) :333-334

[10] WHY ARE CARBOXYLIC-ACIDS AND PHENOLS STRONGER ACIDS THAN ALCOHOLS [J].

EXNER, O .

JOURNAL OF ORGANIC CHEMISTRY, 1988, 53 (08) :1810-1812

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