Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers

doi:10.1016/j.theochem.2007.08.027

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	Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers
	Liao, Rongbao; Liu, Caiping; Sa, Rongjian; Wu, Kechen
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2007-12-01
卷号	823 期号:1-3 页码:28-33
关键词	polysilaacetylene oligomers first hyperpolarizability substituting effect push-pull system bond length alternation
ISSN号	0166-1280
DOI	10.1016/j.theochem.2007.08.027
通讯作者	Wu, Kechen(wukc@fjirsm.ac.cn)
英文摘要	Theoretical analyses of the behavior with chain length of the static first hyperpolarizabilities for a series of all-trans polysilaacetylene (PSA) oligomers with identical R-terminal groups at each end have been performed by using high-accuracy ab initio quantum mechanics method (MP2/6-31+G*). Moreover, 15 R groups have been assessed to study the substituting effect on the beta values. Our results indicate that these R-(SiH=CH)(n)-R oligomers represent the character similar to that of the conventional push-pull chromophores. Besides, for some substituted PSA chromophores, to further increase the conjugated chain length could not effectively affect the beta values because the first hyperpolarizabilities reach the saturated values. The evolution of the first hyperpolarizability per unit cell (beta/n) reveals that the R substituents strongly affect beta for short oligomers but have a limit influence on beta for long chains. More importantly, the chain-end asymmetry plays a key role to contribute to beta for these substituted PSA oligomers. On the other hand, it also shows that the bond length alternation (Delta r) can be used to roughly estimate the relative magnitudes of beta among the different R-terminal substituted PSA oligomers. (c) 2007 Elsevier B.V. All rights reserved.
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000251628900004
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/90595]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wu, Kechen
作者单位	Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch Chinese Acad Sci, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
推荐引用方式 GB/T 7714	Liao, Rongbao,Liu, Caiping,Sa, Rongjian,et al. Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2007,823(1-3):28-33.
APA	Liao, Rongbao,Liu, Caiping,Sa, Rongjian,&Wu, Kechen.(2007).Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,823(1-3),28-33.
MLA	Liao, Rongbao,et al."Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 823.1-3(2007):28-33.