Theoretical investigation of two-photon absorption properties for a series of bifluorene molecules

被引：6

作者：

Liu, XJ ^{[1
]}

Feng, JK ^{[1
]}

Ren, AM ^{[1
]}

Zhou, X ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 620卷 / 2-3期

基金：

中国国家自然科学基金;

关键词：

two-photon absorption; bifluorene; sum-over-states;

D O I：

10.1016/S0166-1280(02)00598-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The two-photon absorption (TPA) cross-sections of a series of bifluorene molecules with different substituents (constructing three types of structures D-pi-D, A-pi-A and D-pi-A) were calculated using ZINDO/SOS program. The results showed that the A-pi-A structure with strong substituent-nitro had the largest TPA cross-section for these molecules. To verify the results, we analyzed the charge quantity of the ground and the main excited states as well as the frontier orbitals of the investigated molecules. The equilibrium geometries were obtained with AMI method, and using ZINDO-SOS to calculate the third-order nonlinearities of the molecules, then gained the TPA cross-sections. We found that for the compounds with bifluorene as pi center, the donor and acceptor strength are the important factor for the enhancement of the TPA properties, and compared with molecules with fluorene as pi center, the large TPA cross-sections of bifluorene are caused by coupling effects between the two monomers. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：177 / 188

页数：12

共 18 条

[1] Design of organic molecules with large two-photon absorption cross sections [J].