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.
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.
Hooshyar
Hossein
H
Department of Chemistry, Islamic Azad University Mahabad Branch, Islamic Azad University, Mahabad, Iran. h_hshyr@yahoo.com
Zare
Karim
K
Modirshahla
Naser
N
Khanahmadzadeh
Salah
S
D006851:Hydrochloric Acid / Q000737:chemistry*; D006858:Hydrofluoric Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular; D013055:Spectrophotometry, Infrared
D006851:Hydrochloric Acid; D006858:Hydrofluoric Acid