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Studies on Effect of Conformation on Spin Multiplicity of m-Phenylene Type of Biradicals by Different Approaches

Studies on Effect of Conformation on Spin Multiplicity of m-Phenylene Type of Biradicals by Different Approaches
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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 conjugation with the benzene ring, m-phenylene turns into weak ferromagnetic and weak antiferromagnetic coupling units, respectively. 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.
机构地区 Faculty of Chemistry
出处 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2003年第4期489-493,共5页 高等学校化学研究(英文版)
基金 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)
关键词 m-Phenylene HIGH-SPIN CONFORMATION DFT CASSCF AM1-CI m-Phenylene High-spin Conformation DFT CASSCF AM1-CI
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