title: Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid.
abstract: 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.
authors.affiliation: Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: Zun-Yun
authors.initials: ZY
authors.lastname: Li
authors.forename: Hai-Long
authors.initials: HL
authors.lastname: Wang
authors.forename: Tong-Tong
authors.initials: TT
authors.lastname: Lu
authors.forename: Tian-Jing
authors.initials: TJ
authors.lastname: He
authors.forename: Fan-Chen
authors.initials: FC
authors.lastname: Liu
authors.forename: Dong-Ming
authors.initials: DM
authors.lastname: Chen
mesh_terms: 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
chemical_list: D011166:Porphyrins; D012996:Solutions; C488938:octaethylporphyrin; D002725:Chloroform