ICCAS OpenIR
Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta)
Wang, P; Zhu, PW; Wang, CG; Ye, C
1999-02-08
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume459Issue:1-3Pages:155-162
AbstractThe 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.
KeywordPyrazine First Hyperpolarizability Dithioylidenemethyl Tricyanovinyl Bond Length Alternation
Indexed BySCI
Language英语
WOS IDWOS:000078554000016
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74890
Collection中国科学院化学研究所
Corresponding AuthorYe, C
AffiliationChinese 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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