Advertisement

The electronic structure and magnetic property of μ-hydroxo bridged manganese porphyrin dimer

  • K. Koizumi
  • M. Shoji
  • Y. Kitagawa
  • H. Ohoyama
  • T. Kasai
  • K. Yamaguchi
Isolated Molecules and Clusters

Abstract.

The electronic structure and effective exchange integrals (J ab) between two manganese (III) ions of porphyrin dimer (PPMn(III)–OH–Mn(III)PP) were examined by using unrestricted hybrid DFT (UHDFT) methods. The dependence of Jab on bond angle between two manganese (\(\angle\) Mn–OH–Mn) is also calculated to elucidate orbital overlap effect for Jab value in the system. Natural orbital analysis is performed to explain the overlap effect in terms of the instability of the π, σ and δ orbitals by using diradical character.

PACS.

31.15.Ar Ab initio calculations 31.15.Ew Density-functional theory 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Y. Naruta, M. Sasayama, T. Sasaki, Angew. Chem. Int. Ed. Engl. 33, 1839 (1994) CrossRefGoogle Scholar
  2. Y. Naruta, Seibutu to kinzoku (Kuba pro, Tokyo, 2001), p. 70 (in Japanese) Google Scholar
  3. K. Koizumi, M. Shoji, Y. Kitagawa, T. Taniguchi, T. Kawakami, M. Okumura, K. Yamaguchi, Polyhedron 24, 2720 (2005) CrossRefGoogle Scholar
  4. B. Chang, F. Cukiernik, P.H. Fries, J.C. Marchon, W.R. Scheidt, Inorg. Chem. 34, 4627 (1995) CrossRefGoogle Scholar
  5. K. Koizumi, M. Shoji, Y. Nishiyama, Y. Maruno, Y. Kitagawa, T. Soda, S. Yamanaka, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem. 100, 943 (2004) CrossRefGoogle Scholar
  6. Y. Kitagawa, T. Soda, Y. Shigeta, S. Yamanaka, Y. Yoshioka, K. Yamaguchi, Int. J. Quant. Chem. 84, 592 (2001) CrossRefGoogle Scholar
  7. Y. Kitagawa, T. Kawakami, K. Yamaguchi, Mol. Phys. 100, 1829 (2002) CrossRefADSGoogle Scholar
  8. K. Yamaguchi, K. Ohta, S. Yabushita, T. Fueno, Chem. Phys. Lett. 49, 555 (1977) CrossRefADSGoogle Scholar
  9. J.K. Labanowski, J.W. Andzelm, Density Functional Methods in Chemistry (Springer, New York, 1991) Google Scholar
  10. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989) Google Scholar
  11. A. Becke, Phys. Rev. A 38, 3098 (1988) CrossRefADSGoogle Scholar
  12. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980) ADSMathSciNetCrossRefGoogle Scholar
  13. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988) CrossRefADSGoogle Scholar
  14. K. Yamaguchi, M. Okumura, K. Takeda, S. Yamanaka, Int. J. Quant. Chem. 27, 5011 (1993) Google Scholar
  15. M. Nishio, Y. Yoshioka, K. Yamaguchi, K. Mashima, K. Tani, A. Nakamura, J. Phys. Chem. A 101, 705 (1997) CrossRefGoogle Scholar
  16. K. Yamaguchi, Y. Takahara, T. Fueno, Appl. Quant. Chem. 155 (1986) Google Scholar
  17. K. Yamaguchi, Chem. Phys. Lett. 68, 477 (1979) CrossRefADSGoogle Scholar
  18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Oritz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Gaussian Inc, Pittsburgh, PA (1998) Google Scholar

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Authors and Affiliations

  • K. Koizumi
    • 1
  • M. Shoji
    • 1
  • Y. Kitagawa
    • 1
  • H. Ohoyama
    • 1
  • T. Kasai
    • 1
  • K. Yamaguchi
    • 1
  1. 1.Department of ChemistryGraduate School of Science, Osaka UniversityOsakaJapan

Personalised recommendations