title: Theoretical study of the resonance Raman spectra for meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin.
abstract: Applying time-dependent density functional theory (TDDFT), we study the resonance Raman spectra for the Q and B bands of the meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin (H2TBPP) molecule including both Raman A term (Franck-Condon term) and Raman B term (Herzberg-Teller term) contributions. It is found that Raman B term can be one order of magnitude larger than Raman A term and dominates resonance Raman for the Q band resonance. In comparison with the recent experimental Raman spectra of H2TBPP with incident light frequency 532nm, we predict the absence of 1580cm(-1) band in the resonance Raman spectra which agrees well with the experimental results, whereas the previous theoretical calculation using non-resonance strategy failed to do so.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China. Electronic address: zrh@iccas.ac.cn.
authors.forename: Ren-hui
authors.initials: RH
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei, Anhui 230032, People's Republic of China.
authors.forename: Wen-mei
authors.initials: WM
authors.lastname: Wei
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Li-li
authors.initials: LL
authors.lastname: Zhu
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Shi
mesh_terms: D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D011166:Porphyrins
keywords: Franck–Condon term; Herzberg–Teller term; Porphyrin; Resonance Raman; TDDFT