Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler
文献类型：期刊论文
| 作者 | Shu Fang
|
| 刊名 | journal of the american chemical society
 |
| 出版日期 | 1995 |
| 期号 | 117页码:6727-6731 |
| 关键词 | Ab Initio Calculations m-Phenylene Ferromagnetic Coupler |
| 中文摘要 | in agreement with the experimental results of the groups of rassat and iwamura on respectively m-phenylene bis(tert-butyl nitroxides) 2 and 3, ab initio calculations on m-benzoquinodimethane (la) and m-phenylene bis(nitroxide) (la) find that near dihedral angles of 4 = 90" between the benzene ring and the radical-bearing groups, the singlet falls below the triplet in energy. the change in m-phenylene from a ferromagnetic coupler at angles around 4 = 0" to an antiferromagnetic coupler around 4 = 90" is found to be largely due to selective destabilization of the antisymmetric (a) combination of the singly-occupied orbitals on each of the radical centers by a u orbital of this symmetry on the m-phenylene coupler. the asymmetry about 4 = 90" in the singlet-triplet energy difference that is calculated for id is shown to be due to additional interactions of the oxygens of the singly-occupied nitroxyl orbitals with p-n aos of the benzene ring. |
| 学科主题 | 其他 |
| 收录类别 | 其他 |
| 语种 | 英语 |
| 公开日期 | 2009-03-19 |
| 源URL | [http://ir.las.ac.cn/handle/12502/1099]  |
| 专题 | 文献情报中心_中国科学院成都文献情报中心_情报研究部 |
| 推荐引用方式 GB/T 7714 | Shu Fang. Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler[J]. journal of the american chemical society,1995(117):6727-6731. |
| APA | Shu Fang.(1995).Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler.journal of the american chemical society(117),6727-6731. |
| MLA | Shu Fang."Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler".journal of the american chemical society .117(1995):6727-6731. |
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来源：文献情报中心
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