| Studies on Effect of Conformation on Spin Multiplicity of m－Phenylene Type of Biradicals by Different Approaches |
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| 引用本文： | WANGLi-min ZHANGJing-ping WANGRong-shun. Studies on Effect of Conformation on Spin Multiplicity of m－Phenylene Type of Biradicals by Different Approaches[J]. 高等学校化学研究, 2003, 19(4): 489-493 |
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| 作者姓名： | WANGLi-min ZHANGJing-ping WANGRong-shun |
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| 作者单位： | FacultyofChemistry,NortheastNormalUniversity,Changchun130024,P.R.China |
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| 基金项目： | Supported by the National Natural Science Foundation of China( No.2 980 4 0 0 2,2 0 2 74 0 0 6 ) ,FokYing-TungEducationFoundation( No.710 13) and Foundation of Northeast Normal University( No.1114 34) |
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| 摘 要： | The effect of the conformation on the spin multiplicity of the ground state and the stability of the ground state were investigated for m-phenylene type of biradicals by means of comparative study with DFT, CASSCF and AM1-CI approaches. It was found that AM1-CI approach is reliable in dealing with the stability of the high-spin ground state with the change of conformation; DFT method can give the reasonable results of the spin density of the high-spin state. Furthermore, when one or two radical centers are twisted sufficiently out of the coniugation with the benzene ring, m-phenylene turns into weak ferromagnetic and weak antiferro-magnetic coupling units, respectively.
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| 关 键 词： | 构象 高自旋 m-亚甲基苯 二价自由基 DFT CASSCF AM1-CI |
| 收稿时间： | 2002-11-05 |
Studies on Effect of Conformation on Spin Multiplicity of m-Phenylene Type of Biradicals by Different Approaches |
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| WANG Li-min,ZHANG Jing-ping,WANG Rong-shun. Studies on Effect of Conformation on Spin Multiplicity of m-Phenylene Type of Biradicals by Different Approaches[J]. Chemical Research in Chinese University, 2003, 19(4): 489-493 |
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| Authors: | WANG Li-min ZHANG Jing-ping WANG Rong-shun |
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| Affiliation: | Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China |
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| Abstract: | The effect of the conformation on the spin multiplicity of the ground state and the stability of the ground state were investigated for m -phenylene type of biradicals by means of comparative study with DFT, CASSCF and AM1-CI approaches. It was found that AM1-CI approach is reliable in dealing with the stability of the high-spin ground state with the change of conformation; DFT method can give the reasonable results of the spin density of the high-spin state. Furthermore, when one or two radical centers are twisted sufficiently out of the conjugation with the benzene ring, m -phenylene turns into weak ferromagnetic and weak antiferromagnetic coupling units, respectively. |
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| Keywords: | m -Phenylene High-spin Conformation DFT CASSCF AM1-CI |
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