Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins |
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Authors: | Li Wen-Chao Feng Ji-Kang Ren Ai-Min Zhang Xiang-Biao and Sun Chia-Chung |
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Institution: | [1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun 130023, China [2]College of Chemistry, Jilin University, Changchun 130023, China |
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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. |
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Keywords: | porphyrin azulene two-photon
absorption |
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