中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2271-2281.doi: 10.1088/1674-1056/18/6/027
Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins
任爱民1, 李文超2, 张祥标2, 孙家钟2, 封继康3
- (1)State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University,Changchun 130023, China; (2)State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China; (3)State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;College of Chemistry, Jilin University, Changchun 130023, China
Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins
Li Wen-Chao(李文超)a), Feng Ji-Kang(封继康)a)b)†, Ren Ai-Min(任爱民)a), Zhang Xiang-Biao(张祥标)a), and Sun Chia-Chung(孙家钟)a)
- a State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China; b College of Chemistry, Jilin University, Changchun 130023, China
摘要： The electronic structures, one-photon absorption (OPA) and two-photon absorption (TPA) properties of the azulenylporphyrins and azulene-fused porphyrins have been comparatively studied by using DFT/B3LYP/6-31G(d) and the ZINDO/SDCI method. With the number of azulenyl groups increasing, the OPA wavelengths of all molecules are red-shifted in 400--600~nm and the two-photon absorption cross section is gradually enlarged. The azulene-fused structures facilitate an expanding conjugated area and increasing TPA cross section. The origin of TPA properties of studied compounds is studied with a two-level model. In summary, the azulene-fused porphyrins exhibit strong two-photon absorption.
中图分类号: (Other multiphoton processes)
- 33.80.Wz