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 | |
| Publication status | Published - Jan 2003 |
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ASJC Scopus subject areas
- Inorganic Chemistry
Cite this
Bonding in Halide and Interhalide Complexes with Ammonia : Studies by Microwave Spectroscopy and Density Functional Theory. / Poleshchuk, O. Kh; Kalinina, E. L.; Legon, A.
In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, Vol. 29, No. 1, 01.2003, p. 60-65.Research output: Contribution to journal › Article
}
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 -