Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid.
The ground-state structure and electronic and vibrational spectra of octaethylporphyrin diacid (H4OEP2+) have been studied with the density functional theory. The geometrical parameters computed with B3LYP, PBE1PBE and mPW1PW91 functionals and 6-31G* basis sets are well consistent with the experimental values. Electronic absorption spectrum of H4OEP2+ has been studied with the time-dependent DFT method, and the calculated excitation energies and oscillator strengths are compared with the experimental results. The Raman and IR spectra of H4OEP2+ and the Raman spectrum of its N-deuterated analogue (D4OEP2+) were measured. The observed Raman and IR bands have been assigned based on the frequency calculations at the B3LYP/6-31G* level of theory.
Li
Zun-Yun
ZY
Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Wang
Hai-Long
HL
Lu
Tong-Tong
TT
He
Tian-Jing
TJ
Liu
Fan-Chen
FC
Chen
Dong-Ming
DM
D002725:Chloroform / Q000737:chemistry; D004583:Electrons; D008956:Models, Chemical; D011166:Porphyrins / Q000737:chemistry*; D012996:Solutions; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
D011166:Porphyrins; D012996:Solutions; C488938:octaethylporphyrin; D002725:Chloroform