Bonding in halide and interhalide complexes with ammonia: Studies by microwave spectroscopy and density functional theory

被引：4

作者：

Poleshchuk, OK ^{[1
]}

Kalinina, EL

Legon, A

机构：

[1] Tomsk State Pedag Inst, Tomsk, Russia

[2] Univ Exeter, Dept Chem, Exeter EX4 4QD, Devon, England

来源：

RUSSIAN JOURNAL OF COORDINATION CHEMISTRY | 2003年 / 29卷 / 01期

关键词：

D O I：

10.1023/A:1021899102470

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Electron density redistribution and quadrupole coupling constants (QCC) in (XYNH3)-N-... complexes were analyzed. Data on bond lengths and QCC calculated by the BHandHLYP/aug-cc-pVTZ were used to compare the results obtained with experimental data of rotational spectroscopy. Analysis of QCC values and of the results of approximation of the natural bonding orbitals reveals prevailing electrostatic nature of intermolecular interaction.

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页码：60 / 65

页数：6

相关论文

共 22 条

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

BECKE, AD .

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

[2] Is the gas-phase complex of ammonia and chlorine monofluoride H3N...ClF or [H3NCl](+)...F-? Evidence from rotational spectroscopy [J].

Bloemink, HI ;

Evans, CM ;

Holloway, JH ;

Legon, AC .

CHEMICAL PHYSICS LETTERS, 1996, 248 (3-4) :260-268

[3]

BLOEMINK HI, 1994, J CHEM SOC FARADAY T, V90, P781

[4] Rotational spectroscopy of the gas phase complex of water and bromine monochloride in the microwave region: Geometry, binding strength and charge transfer [J].

Davey, JB ;

Legon, AC .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (15) :3006-3011

[5]

DOWNS AJ, 1973, COMPREHENSIVE INORGA, P1214

[6] The nature of the bonding in transition-metal compounds [J].

Frenking, G ;

Fröhlich, N .

CHEMICAL REVIEWS, 2000, 100 (02) :717-774

[7]

FRITSCH E, 1998, GAUSSIAN 98W USERS R, P280

[8]

Glendening E.D., NBO VERSION 3 1, Patent No. [NBO3.1, 31]

[9] NATURE, GEOMETRY, AND BINDING STRENGTH OF THE AMMONIA-HYDROGEN CHLORIDE DIMER DETERMINED FROM THE ROTATIONAL SPECTRUM OF AMMONIUM-CHLORIDE VAPOR [J].

HOWARD, NW ;

LEGON, AC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) :4694-4701

[10] HYDROGEN-BONDING AS A PROBE OF ELECTRON-DENSITIES - LIMITING GAS-PHASE NUCLEOPHILICITIES AND ELECTROPHILICITIES OF B AND HX [J].

LEGON, AC ;

MILLEN, DJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (02) :356-358