The effect of ring size on vibrational spectroscopy and hydrogen bonding properties for the complexes between small ring carbonyl compounds with HF and HCl: Theoretical analysis

被引：0
|
作者：
Hossein Hooshyar
Karim Zare
Naser Modirshahla
Salah Khanahmadzadeh
机构：
[1] Islamic Azad University,Department of Chemistry, Islamic Azad University Mahabad Branch
[2] Payame Noor University (PNU),Department of Chemistry Science of Research Campus
[3] Islamic Azad University,undefined
[4] Shahid Beheshty University,undefined
来源：
Journal of Molecular Modeling | 2009年 / 15卷
关键词：
Carbonyl stretching mode; C = O…H hydrogen bonds; Small ring carbonyl compounds HX (X = F; Cl) complexes;
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摘要：
The effect of the molecular structure on the properties of C = O…HX (X = F, Cl) bonds was investigated in a set of small cyclic carbonyl compounds, using vibrational spectroscopy and B3LYP/6–311G** calculations. Two main effects were studied: the size of the ring and the inclusion of oxygen atoms in the ring. In these complexes the C = O and H–X participating bonds in the hydrogen–bond are elongated, while others bonds are compressed. The calculated vibrational spectra were interpreted and band assignments were reported. Surface potential energy calculations are carried out with scanning HCl and HF near oxygen atom.
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页码：247 / 256
页数：9
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