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Quantum chemical study on ferromagnetic property on the N,N ‐dimethylaniline dimer radical cation
Author(s) -
Su Zhongmin,
Qiu Yongqing,
Zhao Hongmei,
Wang Rongshun,
Zhang Ruifeng,
Shen Jiacong
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10318
Subject(s) - diradical , chemistry , dimer , ground state , density functional theory , ferromagnetism , radical ion , electronic structure , computational chemistry , spin (aerodynamics) , condensed matter physics , atomic physics , physics , ion , thermodynamics , excited state , organic chemistry , singlet state
Electronic state of the N,N ‐dimethylaniline (DMA) dimer radical cation was calculated by the quantum chemical density functional theory method and the effect of linkage and geometric conformation on its magnetic property was discussed. The results show that the m ‐dimer of the DMA radical cation is in a high‐spin ground state and p ‐dimer is in a low‐spin ground state; the dependence of ferromagnetic property on structure in a nonplanar conjugated system can be explained by through‐space and through‐bond interactions. In the current system, because the distance of two radicals is more than 0.8 nm through‐space interaction is less significant than through‐bond interaction, in agreement with the opinions of Hoffman et al. The conclusion provides a basis for studying ground‐state spin coupling rules of a nonplanar organic diradical system and develops a new approach of molecular design of organic magnetic materials. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002