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

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Poleshchuk, O. K., Kalinina, E. L., & Legon, A. (2003). Bonding in Halide and Interhalide Complexes with Ammonia: Studies by Microwave Spectroscopy and Density Functional Theory. Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, 29(1), 60-65. https://doi.org/10.1023/A:1021899102470

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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.",

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