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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-ultraviolet-visible(near-UV-Vis)absorption spectra of meso-tetra(o-nitrophenyl/o-aminophenyl)porphyrins(NO 2 PP,NH 2 PP)and their corresponding zinc derivatives,NO 2 ZnPP and NH 2 ZnPP.The geometry optimizations for these four molecules were obtained from two different exchange-correlation functionals,the generalized-gradient 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 NO 2-substituted derivative exhibits a bathochromic shift different from that of NH 2-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 NO 2 PP,NH 2 PP,NO 2 ZnPP,and NH 2 ZnPP are 1.426,1.469,1.608,and 1.581 eV,respectively.

Electronic Absorption Spectra of <em>Meso</em>-Substituted Porphyrins and Their Zinc Derivatives