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
Abstract 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.
Received: 16 December 2008
Revised: 09 January 2009
Accepted manuscript online:
(Effects of atomic and molecular interactions on electronic structure)
Fund: Project supported by the National
Natural Science Foundation of China and the Open Project of State
Key Laboratory of Supramolecular Structure and
Materials of Jilin University (Grant No SKLSSM200716).
Cite this article:
Li Wen-Chao(李文超), Feng Ji-Kang(封继康), Ren Ai-Min(任爱民), Zhang Xiang-Biao(张祥标), and Sun Chia-Chung(孙家钟) Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins 2009 Chin. Phys. B 18 2271
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