3,6-和2,7-咔唑衍生物单光子和双光子吸收性质的理论研究

高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (1): 100.

3,6-和2,7-咔唑衍生物单光子和双光子吸收性质的理论研究

李文超1, 封继康1,2, 任爱民1, 孙家锺1, 于晓强3, 王军杰3

1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室,
2. 化学学院, 长春 130023;
3. 山东大学晶体材料国家重点实验室, 济南 250100

收稿日期:2009-03-23 出版日期:2010-01-10 发布日期:2010-01-10
通讯作者: 封继康, 男, 教授, 博士生导师, 主要从事物理化学和理论化学研究. E-mail: jikangf@yahoo.com
基金资助:
国家自然科学基金(批准号: 29973010, 20273023)和吉林大学超分子结构与材料国家重点实验室开放课题(批准号: SKLSSM200716)资助.

Theoretical Studies for One- and Two-photon Absorption Properties of 3,6- and 2,7-Carbazole Derivatives

LI Wen-Chao1, FENG Ji-Kang1,2*, REN Ai-Min1, SUN Chia-Chung1, YU Xiao-Qiang3, WANG Jun-Jie3

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
2. College of Chemistry, Jilin University, Changchun 130023, China;
3. State Key Laboratory of Crystal Materials, Shangdong University, Jinan 250100, China

Received:2009-03-23 Online:2010-01-10 Published:2010-01-10
Contact: FENG Ji-Kang. E-mail: jikangf@yahoo.com
Supported by:
国家自然科学基金(批准号: 29973010, 20273023)和吉林大学超分子结构与材料国家重点实验室开放课题(批准号: SKLSSM200716)资助.

摘要/Abstract

摘要：

采用密度泛函理论B3LYP方法以及ZINDO/SDCI方法计算3,6-和2,7-咔唑衍生物的分子平衡几何结构、电子结构及单光子和双光子吸收性质. 乙烯基吡啶取代基的位置影响分子的单光子和双光子吸收性质. 与3,6-咔唑衍生物相比, 2,7-咔唑衍生物的单光子吸收波长红移, 振子强度增大; 双光子吸收波长红移, 双光子吸收截面增加. 结果表明, 2, 7-咔唑衍生物是更好的双光子吸收材料.

关键词: 咔唑; 密度泛函理论; 双光子吸收

Abstract:

The density functional theory(DFT)/B3LYP associated with ZINDO/SDCI methods were used to calculate the molecular geometries, electronic structures, one-photon and two-photon absorption properties of 3,6- and 2,7-carbazole derivatives. The position of vinylpyridine substituents affects the properties of one-photon absorption(OPA) and two-photon absorption(TPA). Compared with 3,6-carbazo derivatives, the OPA wavelengths of 2,7-carbazole derivatives are bathochromic shift and the oscillator strength increased; the TPA wavelengths are red-shifted and the TPA cross-section increased. 2,7-carbazole derivatives will be more promising TPA materials.

Key words: Carbazole; Density functional theory; Two-photon absorption

TrendMD:

李文超1, 封继康1,2, 任爱民1, 孙家锺1, 于晓强3, 王军杰3. 3,6-和2,7-咔唑衍生物单光子和双光子吸收性质的理论研究. 高等学校化学学报, 2010, 31(1): 100.

LI Wen-Chao1, FENG Ji-Kang1,2*, REN Ai-Min1, SUN Chia-Chung1, YU Xiao-Qiang3, WA. Theoretical Studies for One- and Two-photon Absorption Properties of 3,6- and 2,7-Carbazole Derivatives. Chem. J. Chinese Universities, 2010, 31(1): 100.

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