两个系列星型准八极矩分子单光子和双光子吸收性质的理论研究

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (7): 1417.

两个系列星型准八极矩分子单光子和双光子吸收性质的理论研究

杨照地^1,2, 封继康^1,3, 任爱民¹

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, 长春 130023;
2. 哈尔滨理工大学化学与环境工程学院, 哈尔滨 150080;
3. 吉林大学化学学院, 长春 130012

收稿日期:2008-03-13 出版日期:2009-07-10 发布日期:2009-07-10
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: 20673045)和吉林大学超分子结构与材料国家重点实验室开放基金(批准号: SKLSSM200716)资助.

Theoretical Study of One- and Two-photon Absorption Properties for Two Series of Star-burst-typed Pseudo Octupolar Molecules

YANG Zhao-Di^1,2, FENG Ji-Kang^1,3*, REN Ai-Min¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. Chemical and Environmental Engineering College, Harbin University of Science and Technology, Harbin 150080, China;
3. College of Chemistry, Jilin University, Changchun 130012, China

Received:2008-03-13 Online:2009-07-10 Published:2009-07-10
Contact: FENG Ji-Kang. E-mail: jikangf@yahoo.com
Supported by:
国家自然科学基金(批准号: 20673045)和吉林大学超分子结构与材料国家重点实验室开放基金(批准号: SKLSSM200716)资助.

摘要/Abstract

摘要：

采用DFT/B3LYP/6-31G*和ZINDO-SOS方法, 系统地研究了两个系列(以苯为中心的a系列和以三苯胺为中心的b系列)星型准八极矩分子及其单枝物的单光子和双光子吸收性质. 结果表明, b系列分子有较大的双光子吸收截面和更长的单光子和双光子吸收波长. 星型三分枝分子的双光子吸收截面较其单个分枝增长了超过3倍因为存在分枝间的相互作用. 含1,3,4-噁二唑的分子比含2,1,3-苯并噻二唑的分子有更大的双光子吸收截面但是最大吸收波长却蓝移, 不在红外或近红外区域.

关键词: 双光子吸收; ZINDO-SOS方法; 星型八极矩分子; 2,1,3-苯并噻二唑; 1,3,4-噁二唑

Abstract:

The systemically theoretical study for the one- and two-photon absorption properties of two series of star-burst-typed pseudo octupolar molecules were completed(a series are benzene-centered and b series are triphenylamino-centered). The calculation results show that series b have larger TPA cross-sections and longer one- and two-photon absorption maximal wavelength. The TPA cross-sections of three-branches pseudo octupolar molecules increase over 3 times relative to their single branch because of dipolar interaction between branches. The molecule containing 1,3,4-oxadiazole has larger TPA cross-sections in comparison with that containing 2,1,3-benzothiadiazole, however its TPA maximum wavelength is not located in IR or near-IR region.

Key words: Two-photon absorption(TPA); ZINDO-SOS method; Star-burst-typed octupolar molecule; 2,1,3-Benzothiadiazole; 1,3,4-Oxadiazole

TrendMD:

杨照地, 封继康, 任爱民. 两个系列星型准八极矩分子单光子和双光子吸收性质的理论研究. 高等学校化学学报, 2009, 30(7): 1417.

YANG Zhao-Di, FENG Ji-Kang*, REN Ai-Min. Theoretical Study of One- and Two-photon Absorption Properties for Two Series of Star-burst-typed Pseudo Octupolar Molecules. Chem. J. Chinese Universities, 2009, 30(7): 1417.

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