Theoretical investigation on two-photon absorption properties of (dicyanomethylene)-pyran derivatives

被引：11
作者：
Zhou, YF [1 ]
Liu, YJ
Zhao, X
Jiang, MH
机构：
[1] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
[2] Shandong Univ, Dept Phys, Jinan 250100, Peoples R China
[3] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 545卷
关键词：
organic chromophores; optical properties; two-photon properties; INDO/CI; SOS;
D O I：
10.1016/S0166-1280(01)00395-5
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：
Based on DCM structure moiety, we have designed a series of symmetric (dicyanomethylene)-pyran derivatives in which benzene rings were replaced by thiophene rings. Their two-photon absorption (TPA) properties were studied by using a combination of intermediate neglect of differential overlap Hamiltonian with the configuration interaction technique combined with sum-over-states expression. The calculated results show that the TPA cross-sections are sensitive to molecular structure. The electron excessivity of heterocycle and double-bridge effect on TPA cross-sections is discussed. (C) 2001 Elsevier Science BN. All rights reserved.
引用
收藏
页码：61 / 65
页数：5
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