Density functional theory studies on the structures and vibrational spectra of 3,6-dichlorocarbazole and 3,6-dibromocarbazole.
Becke 3-Lee-Yang-Parr density functional theory (DFT) calculations using 6-311G** and 6-311G(2df,p) basis sets were carried out to study molecular structures and vibrational spectra of 3,6-dichlorocarbazole and 3,6-dibromocarbazole. The optimized geometries, vibrational frequencies, IR intensities, and Raman activities have been obtained. On the basis of B3LYP calculations, a normal mode analysis was performed to assign the vibrational fundamental frequencies according to the potential energy distributions. The computational frequencies are in good agreement with the observed results.
Xiao
Haiyan
H
Department of Chemistry, Sichuan University, Chengdu, People's Republic of China.
Xie
Daiqian
D
Xue
Ying
Y
D001966:Bromine; D002227:Carbazoles / Q000737:chemistry*; D002713:Chlorine; D008958:Models, Molecular; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D014732:Vibration
D002227:Carbazoles; D002713:Chlorine; D001966:Bromine