Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins

• 来源期刊: 中国物理B（英文版）
• 关键词: porphyrin azulene two-photon absorption
• 年，卷（期）: 2009,（6）
• 页码范围: 2271-2281
• 页数: 11页
• 语种: 英文

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.