Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta)

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	Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta)
	Wang, P; Zhu, PW; Wang, CG; Ye, C
	1999-02-08
Source Publication	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN	0166-1280
Volume	459 Issue:1-3 Pages:155-162
Abstract	The molecular first hyperpolarizabilities of some donor/acceptor substituted pyrazines were investigated by employing the finite field (FF) method in the AMI level. Compared with their benzene analogies, they show better planarity and similar beta(0) values. Following the donor/acceptor strength trade-off, enlonged conjugated length and the principle of bond length alternation theory, a novel type of chromophores containing ethylene-pyrazine bridge and dithioylidenemethyl as donor and tricyanovinyl as acceptor is designed and studied. The largest calculated mu beta(0) value can reach the level of 10(-45) esu. (C) 1999 Published by Elsevier Science BV. All rights reserved.
Keyword	Pyrazine First Hyperpolarizability Dithioylidenemethyl Tricyanovinyl Bond Length Alternation
Indexed By	SCI
Language	英语
WOS ID	WOS:000078554000016
Publisher	ELSEVIER SCIENCE BV
Citation statistics	Cited Times:5[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.iccas.ac.cn/handle/121111/74890
Collection	中国科学院化学研究所
Corresponding Author	Ye, C
Affiliation	Chinese Acad Sci, Inst Chem, Organ Solids Lab, Beijing 100080, Peoples R China
Recommended Citation GB/T 7714	Wang, P,Zhu, PW,Wang, CG,et al. Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta)[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1999,459(1-3):155-162.
APA	Wang, P,Zhu, PW,Wang, CG,&Ye, C.(1999).Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta).JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,459(1-3),155-162.
MLA	Wang, P,et al."Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta)".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 459.1-3(1999):155-162.

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