Bonding in Halide and Interhalide Complexes with Ammonia: Studies by Microwave Spectroscopy and Density Functional Theory

Abstract

Electron density redistribution and quadrupole coupling constants (QCC) in XY⋯NH₃ 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.

Original language	English
Pages (from-to)	60-65
Number of pages	6
Journal	Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Volume	29
Issue number	1
DOIs	https://doi.org/10.1023/A:1021899102470
Publication status	Published - Jan 2003

ASJC Scopus subject areas

Inorganic Chemistry

Access to Document

10.1023/A:1021899102470

Fingerprint Dive into the research topics of 'Bonding in Halide and Interhalide Complexes with Ammonia: Studies by Microwave Spectroscopy and Density Functional Theory'. Together they form a unique fingerprint.

Cite this

@article{82b1e8ea1ad24cb7bafe9543eed2ed37,

title = "Bonding in Halide and Interhalide Complexes with Ammonia: Studies by Microwave Spectroscopy and Density Functional Theory",

abstract = "Electron density redistribution and quadrupole coupling constants (QCC) in XY⋯NH3 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.",

author = "Poleshchuk, {O. Kh} and Kalinina, {E. L.} and A. Legon",

year = "2003",

month = jan,

doi = "10.1023/A:1021899102470",

language = "English",

volume = "29",

pages = "60--65",

journal = "Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya",

issn = "1070-3284",

publisher = "Maik Nauka-Interperiodica Publishing",

number = "1",

}

TY - JOUR

T1 - Bonding in Halide and Interhalide Complexes with Ammonia

T2 - Studies by Microwave Spectroscopy and Density Functional Theory

AU - Poleshchuk, O. Kh

AU - Kalinina, E. L.

AU - Legon, A.

PY - 2003/1

Y1 - 2003/1

N2 - Electron density redistribution and quadrupole coupling constants (QCC) in XY⋯NH3 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.

AB - Electron density redistribution and quadrupole coupling constants (QCC) in XY⋯NH3 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.

UR - http://www.scopus.com/inward/record.url?scp=1642465369&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1642465369&partnerID=8YFLogxK

U2 - 10.1023/A:1021899102470

DO - 10.1023/A:1021899102470

M3 - Article

AN - SCOPUS:1642465369

VL - 29

SP - 60

EP - 65

JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

SN - 1070-3284

IS - 1

ER -