| Substituting effect on first hyperpolarizability of R-terminated polysilaacetylene oligomers | |
| Liao, Rongbao; Liu, Caiping; Sa, Rongjian; Wu, Kechen | |
| Corresponding Author | Wu, Kechen(wukc@fjirsm.ac.cn) |
| 2007-12-01 | |
| Source Publication | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| ISSN | 0166-1280 |
| Volume | 823Issue:1-3Pages:28-33 |
| Abstract | 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. |
| Keyword | polysilaacetylene oligomers first hyperpolarizability substituting effect push-pull system bond length alternation |
| DOI | 10.1016/j.theochem.2007.08.027 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Physical |
| WOS ID | WOS:000251628900004 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/90596 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wu, Kechen |
| Affiliation | Chinese 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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