Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives

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	Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives
	Tan, H ; Ma, XH ; Liang, R ; Ai, XC ; Sun, MT ; Zhang, JP
刊名	CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
	2010
卷号	31 期号:2 页码:357
关键词	NONLINEAR-OPTICAL PROPERTIES MOLECULAR HYPERPOLARIZABILITIES DIPOLE-MOMENT EXCITED-STATE CHROMOPHORES
ISSN号	0251-0790
通讯作者	Ai, XC (reprint author), Renmin Univ China, Dept Chem, Beijing 100872, Peoples R China.
中文摘要	Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore (E)-2-(5-(4-(bis(4-methoxyphenyl) amino) styryl) thiazol-2-yl) ethene-1,1,2-tricarbonitrile (TPA-T15-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.
收录类别	SCI
语种	中文
公开日期	2013-09-23
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/45645]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Tan, H,Ma, XH,Liang, R,et al. Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2010,31(2):357.
APA	Tan, H,Ma, XH,Liang, R,Ai, XC,Sun, MT,&Zhang, JP.(2010).Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,31(2),357.
MLA	Tan, H,et al."Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 31.2(2010):357.