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  

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

作　　者：杨照地[1,2] 封继康[1,3] 任爱民[1] 

机构地区：[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

出　　处：《高等学校化学学报》2009年第7期1417-1422,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20673045);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：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.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.

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 

分 类 号：O641[理学—物理化学]