Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines

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	Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines
	Zhu, PW; Wang, P; Ye, C
刊名	CHEMICAL PHYSICS LETTERS
	1999-09-24
卷号	311 期号:3-4 页码:306-314
ISSN号	0009-2614
英文摘要	Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products mu beta(0) Of first hyperpolarizability (beta(0)) and dipole moment (mu) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1 x 10(-45) esu. The origin of such high mu beta(0) was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states. (C) 1999 Elsevier Science B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000082898400029
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/75143]
专题	中国科学院化学研究所
通讯作者	Ye, C
作者单位	Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Organ Solids Lab, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Zhu, PW,Wang, P,Ye, C. Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines[J]. CHEMICAL PHYSICS LETTERS,1999,311(3-4):306-314.
APA	Zhu, PW,Wang, P,&Ye, C.(1999).Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines.CHEMICAL PHYSICS LETTERS,311(3-4),306-314.
MLA	Zhu, PW,et al."Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines".CHEMICAL PHYSICS LETTERS 311.3-4(1999):306-314.