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

页码：61 / 65

页数：5

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