Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins |
| |
| Authors: | Li Wen-Chao Feng Ji-Kang Ren Ai-Min Zhang Xiang-Biao and Sun Chia-Chung |
| |
| Affiliation: | [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 |
| |
| 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. |
| |
| Keywords: | porphyrin azulene two-photon
absorption |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
