The bond valence model in analysing H-bonds of crystal structures

被引：29

作者：

Grabowski, SJ ^{[1
]}

机构：

[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 552卷

关键词：

bond valence model; valence sum rule; ab initio calculations; H-bonds;

D O I：

10.1016/S0022-2860(00)00474-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The bond valence (BV) model is applied to the study of correlations between geometrical parameters of the O-H ... O systems in crystals. The relations obtained from the Valence sum rule, one of the main assumptions of the BV model, are in agreement with the correlations obtained from the neutron diffraction results taken from the Cambridge Structural Database. The BV model is also in agreement with the high level ab initio calculations. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：153 / 157

页数：5

共 27 条

[1] The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes [J].

Alkorta, I ;

Rozas, I ;

Elguero, J .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 452 :227-232

[2] Bond length electron density relationships: From covalent bonds to hydrogen bond interactions [J].

Alkorta, I ;

Rozas, I ;

Elguero, J .

STRUCTURAL CHEMISTRY, 1998, 9 (04) :243-247

[3] CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION [J].

ALLEN, FH ;

BELLARD, S ;

BRICE, MD ;

CARTWRIGHT, BA ;

DOUBLEDAY, A ;

HIGGS, H ;

HUMMELINK, T ;

HUMMELINKPETERS, BG ;

KENNARD, O ;

MOTHERWELL, WDS ;

RODGERS, JR ;

WATSON, DG .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT) :2331-2339

[4] THE DEVELOPMENT OF VERSION-3 AND VERSION-4 OF THE CAMBRIDGE STRUCTURAL DATABASE SYSTEM [J].

ALLEN, FH ;

DAVIES, JE ;

GALLOY, JJ ;

JOHNSON, O ;

KENNARD, O ;

MACRAE, CF ;

MITCHELL, EM ;

MITCHELL, GF ;

SMITH, JM ;

WATSON, DG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (02) :187-204

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] CHEMICAL AND STERIC CONSTRAINTS IN INORGANIC SOLIDS [J].

BROWN, ID .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1992, 48 :553-572

[7] A STRUCTURAL MODEL FOR LEWIS-ACIDS AND BASES - AN ANALYSIS OF THE STRUCTURAL CHEMISTRY OF THE ACETATE AND TRIFLUOROACETATE IONS [J].

BROWN, ID .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1980, (07) :1118-1123

[8]

BURGI HB, 1987, J AM CHEM SOC, V109, P2924, DOI 10.1021/ja00244a012

[9] STEREOCHEMISTRY OF REACTION PATHS AS DETERMINED FROM CRYSTAL-STRUCTURE DATA - RELATIONSHIP BETWEEN STRUCTURE AND ENERGY [J].

BURGI, HB .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1975, 14 (07) :460-473

[10]

DUNITZ JD, 1979, XRYA ANAL STRUCTURE

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