A theoretical study of electronic structures and intermolecular magnetic interactions for spiro-biphenalenyls
作者： Takeshi Taniguchi , Takashi Kawakami , Kizashi Yamaguchi
DOI: 10.1016/J.POLY.2005.03.078
关键词:
摘要: Abstract In order to inquire into the mechanism of change in magnetism spiro-biphenalnyls, intermolecular magnetic interaction has been investigated terms effective exchange integral Heisenberg model for dimeric pairs diethyl-substituted spiro-biphenalenyl. Variation with respect temperature evaluated X-ray crystallographic structures at several points by Kohn–Sham hybrid-DFT. The interactions have calculated π-dimers be antiferromagnetic each temperature, which decreased approximately 30% magnitude from 100 173 K. addition, almost none and 173 K except one pair remaining had ferromagnetic interaction. Therefore, it found that their is understood formation a dimer-pair Moreover, natural orbital analysis electronic structure spiro-biphenelenyl shown our solutions are essentially identified Haddon’s proposal valence bond picture.
elsevier.com
sci-hub.se 参考文章(15)
K. Yamaguchi, Y. Takahara, T. Fueno, Ab-Initio Molecular Orbital Studies of Structure and Reactivity of Transition Metal-OXO Compounds Applied Quantum Chemistry. pp. 155- 184 ,(1986) , 10.1007/978-94-009-4746-7_11
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)
Jingsong Huang, Miklos Kertesz, Spin crossover of spiro-biphenalenyl neutral radical molecular conductors. Journal of the American Chemical Society. ,vol. 125, pp. 13334- 13335 ,(2003) , 10.1021/JA038038+
X. Chi, M. E. Itkis, K. Kirschbaum, A. A. Pinkerton, R. T. Oakley, A. W. Cordes, R. C. Haddon, Dimeric phenalenyl-based neutral radical molecular conductors. Journal of the American Chemical Society. ,vol. 123, pp. 4041- 4048 ,(2001) , 10.1021/JA0039785
Yu Takano, Takeshi Taniguchi, Hiroshi Isobe, Takashi Kubo, Yasushi Morita, Kagetoshi Yamamoto, Kazuhiro Nakasuji, Takeji Takui, Kizashi Yamaguchi, Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair Journal of the American Chemical Society. ,vol. 124, pp. 11122- 11130 ,(2002) , 10.1021/JA0177197
Yu Takano, Takeshi Taniguchi, Hiroshi Isobe, Takashi Kubo, Yasushi Morita, Kagetoshi Yamamoto, Kazuhiro Nakasuji, Takeji Takui, Kizashi Yamaguchi, Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair Chemical Physics Letters. ,vol. 358, pp. 17- 23 ,(2002) , 10.1016/S0009-2614(02)00537-7
K. Yamaguchi, M. Okumura, K. Takada, S. Yamanaka, Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems International Journal of Quantum Chemistry. ,vol. 48, pp. 501- 515 ,(1993) , 10.1002/QUA.560480848
TAKASHI KAWAKAMI, TAKESHI TANIGUCHI, YASUTAKA KITAGAWA, YU TAKANO, HIDEMI NAGAO, KIZASHI YAMAGUCHI, Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods Molecular Physics. ,vol. 100, pp. 2641- 2652 ,(2002) , 10.1080/00268970210136366
Chengteh Lee, Weitao Yang, Robert G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B. ,vol. 37, pp. 785- 789 ,(1988) , 10.1103/PHYSREVB.37.785
ROBERT C. HADDON, Design of organic metals and superconductors Nature. ,vol. 256, pp. 394- 396 ,(1975) , 10.1038/256394A0