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 |
| 卷号 | 43期号:5页码:524-530 |
| 关键词 | GROUND-STATE COUPLING UNIT ORGANIC-MOLECULES M-PHENYLENE DESIGN DIRADICALS VIOLATION MAGNETISM TRIAZINE BONDS |
| ISSN号 | 1006-9291 |
| 通讯作者 | zhang jp |
| 中文摘要 | 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. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000165164300009 |
| 公开日期 | 2010-11-04 |
| 源URL | [http://202.98.16.49/handle/322003/19473]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 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：长春应用化学研究所
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