Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (01): 110-114.doi: 10.3866/PKU.WHXB20100103

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Structural and Optical Properties of meso-Substituted Porphyrin Derivatives

REN Xue-Feng, REN Ai-Min, WANG Qin, FENG Ji-Kang   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China; College of Chemistry, Jilin University, Changchun 130023, P. R. China
  • Received:2009-08-02 Revised:2009-10-16 Published:2009-12-29
  • Contact: REN Ai-Min E-mail:aimin.ren@gmail.com

Abstract:

meso-substituted porphyrin derivatives show great potential for use as red light-emitting materials. We used density functional theory (DFT) with the B3LYP method to optimize the porphyrin derivatives Zn-5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin (SPZ) and 5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin (TSP) with the 2-[thiophen-2-yl]thiophene (S) group as an energy transport donor. Based on the optimized molecular structures, the ionization potentials (IP), electron affinities (EA), hole extraction potentials (HEP), electron extraction potentials (EEP), as well as hole and electron reorganization energy (λ) were calculated to investigate the charge injection and transport properties. We used the time dependent density functional theory (TDDFT)/B3LYP//6-31G(d) method to calculate the electronic absorption spectra of SPZ and TSP. Then the lowest excited singlet state (S1) of SPZ and TSP were optimized by the ab initio configuration interaction singlets (CIS) method. The fluorescence spectra of SPZ and TSP were calculated by the time dependent Hartree-Fock (TDHF) method. These theoretical calculations indicated that the introduction of the S groups significantly affected the photophysical properties of the porphyrin, especially the electron injection and transport properties.

Key words: Density functional theory, Energy transfer, Charge injection, Transport ability

MSC2000: 

  • O641