Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals
文献类型：期刊论文
| 作者 | Zhang, JP; Zhang, H; Wang, LM; Wang, RS; Wang, LX |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2000-10-01 |
| 卷号 | 43期号:5页码:524-530 |
| 关键词 | High-spin Molecule Biradical Xylylene Am1-ci Twisted Conformation |
| ISSN号 | 1006-9291 |
| 英文摘要 | The singlet-triplet splitting energy gap DeltaE(S.T) = E-S - E-T is calculated for the ortho-, meta-, and para-xylylenes and their heteroatomic analogous by means of AM1-CI approach. It is shown that when the radical centers R-.(R-.=H2C.-,H2N.+- or HN.-) are twisted sufficiently Tar out of conjugation with the benzene ring, DeltaE(S.T) tends to zero or is negative, i.e, ortho-, meta-, and para-phenylenes turn into weak ferromagnetic or antiferromagnetic coupling unit, while they are strong ferromagnetic (meta-isomers) or antiferromagnetic (ortho-, para-isomers) coupling units under planar conformation. It is suggested that serious twisted conformation is not recommended candidate for the design of novel high-spin molecules with stable high-spin ground states by ortho- or para-phenylene coupling unit. |
| 语种 | 英语 |
| WOS记录号 | WOS:000165164300009 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/76497]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, JP |
| 作者单位 | 1.NE Normal Univ, Dept Chem, Changchun 130024, Peoples R China 2.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, JP,Zhang, H,Wang, LM,et al. Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2000,43(5):524-530. |
| APA | Zhang, JP,Zhang, H,Wang, LM,Wang, RS,&Wang, LX.(2000).Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals.SCIENCE IN CHINA SERIES B-CHEMISTRY,43(5),524-530. |
| MLA | Zhang, JP,et al."Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals".SCIENCE IN CHINA SERIES B-CHEMISTRY 43.5(2000):524-530. |
入库方式： OAI收割
来源：化学研究所
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