Theoretical investigation and molecular design of pyrazine derivatives with large hyperpolarizabilities (beta)
文献类型：期刊论文
| 作者 | Wang, P; Zhu, PW; Wang, CG; Ye, C |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 1999-02-08 |
| 卷号 | 459期号:1-3页码:155-162 |
| 关键词 | Pyrazine First Hyperpolarizability Dithioylidenemethyl Tricyanovinyl Bond Length Alternation |
| ISSN号 | 0166-1280 |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000078554000016 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74889]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ye, C |
| 作者单位 | Chinese Acad Sci, Inst Chem, Organ Solids Lab, Beijing 100080, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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