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

Chemical Research in Chinese Universities ›› 2003, Vol. 19 ›› Issue (4): 489-493.

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

WANG Li-min, ZHANG Jing-ping, WANG Rong-shun

Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Received:2002-11-05 Online:2003-12-24 Published:2011-08-06
Supported by:
Supported by the National Natural Science Foundation of China(No.29804002, 20274006), Fok Ying-Tung Education Foundation(No.71013) and Foundation of Northeast Normal University(No.111434).

Abstract

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.

Key words: m-Phenylene, High-spin, Conformation, DFT, CASSCF, AM1-CI

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 Universities, 2003, 19(4): 489-493.

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

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