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Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers
Liao, Rongbao; Liu, Caiping; Sa, Rongjian; Wu, Kechen
Corresponding AuthorWu, Kechen(wukc@fjirsm.ac.cn)
2007-12-01
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume823Issue:1-3Pages:28-33
AbstractTheoretical 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.
Keywordpolysilaacetylene oligomers first hyperpolarizability substituting effect push-pull system bond length alternation
DOI10.1016/j.theochem.2007.08.027
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000251628900004
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/90596
Collection中国科学院金属研究所
Corresponding AuthorWu, Kechen
AffiliationChinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch Chinese Acad Sci, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
Recommended Citation
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.
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