Citation: CAO Zhen-Feng, CHEN Qi-Bin, LU Yun-Xiang, LIU Hong-Lai, HU Ying. Electronic Absorption Spectra of Meso-Substituted Porphyrins and Their Zinc Derivatives[J]. Acta Physico-Chimica Sinica, ;2012, 28(05): 1085-1093. doi: 10.3866/PKU.WHXB201203024 shu

Electronic Absorption Spectra of Meso-Substituted Porphyrins and Their Zinc Derivatives

1.
Key Laboratory for Advanced Material and Development of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China

Received Date: 12 December 2011
Available Online: 2 March 2012
Fund Project: 国家自然科学基金(20806025, 21103047) (20806025, 21103047)中国高校111计划(B08021)资助项目 (B08021)

Meso-substituted porphyrin derivatives have demonstrated great potential as sensing materials for toxic gas detection. In this paper, density functional theory (DFT) and its time-dependent DFT approach (TD-DFT) were employed to investigate the ultraviolet-visible (UV-Vis) or the near-ultravioletvisible (near-UV-Vis) absorption spectra of Meso-tetra (o-nitrophenyl/o-aminophenyl) porphyrins (NO₂PP, NH₂PP) and their corresponding zinc derivatives, NO₂ZnPP and NH₂ZnPP. The geometry optimizations for these four molecules were obtained from two different exchange-correlation functionals, the generalizedgradient approximation functional PBE (Perdew-Burke-Ernzerhof) and the hybrid functional B3LYP (Becke, three-parameter, Lee-Yang-Parr). The excitation energies and oscillation strengths were obtained from TD-DFT calculations. Calculations show that the optical absorptions are associated with numerous electronic transitions. In addition, the PBE-predicted wavelengths of the B and Q bands are more consistent with experiment than those predicted by B3LYP. The B band of NO₂-substituted derivative exhibits a bathochromic shift different from that of NH₂-containing material, also consistent with experimental results. In addition, at the PBE/6-31G(d) level of theory, the calculated energies of the lowest triplet excited states of NO₂PP, NH₂PP, NO₂ZnPP, and NH₂ZnPP are 1.426, 1.469, 1.608, and 1.581 eV, respectively.
- TD-DFT,
- Electronic absorption spectrum,
- Electronic transition,
- Bathochromic shift,
- Triplet state
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