Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?

Chemical Physics Letters

Volumn 519-520, Issue , 2012, Pages 134-140

  Yamanaka, Shusuke ^a   Kanda, Keita ^a   Saito, Toru ^a   Kitagawa, Yasutaka ^a   Kawakami, Takashi ^a   Ehara, Masahiro ^b   Okumura, Mitsutaka ^a   Nakamura, Haruki ^a   Yamaguchi, Kizashi ^c  

^a OSAKA UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c TOYOTA PHYSICAL AND CHEMICAL RESEARCH INSTITUTE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; MAGNETIC INTERACTIONS; MANGANESE COMPLEXES; OXIDATION NUMBERS; OXIDATION STATE; STANDARD BASIS; STRUCTURAL MOTIFS; SUPEREXCHANGES; TEST SETS;

MANGANESE;

MAGNETISM;

EID: 83555165150     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.11.025     Document Type: Article

References (44)

1. E.I. Solomon, R.A. Scott, and R.B. King Computational Inorganic and Bioinorganic Chemistry 2009 Willey New York
2. Y. Takano Chem. Phys. Lett. 503 2011 296
3. M. Srnec, F. Aquilante, U. Ryde, and L. Rulíšek J. Phys. Chem. B 113 2009 6074
4. M. Shoji Int. J. Quant. Chem. 107 2007 3025
5. K. Koizumi J. Phys. Chem. A 113 2009 5009
6. Y. Umena, K. Kawakami, J.R. Shen, and N. Kamiya Nature 473 2011 55
7. S. Yamanaka et al., Adv. Quantum Chem., in press.
8. L.V. Kulik, B. Epel, W. Lubitz, and J. Messinger J. Am. Chem. Soc. 129 2007 13421
9. K. Kanda Chem. Phys. Lett. 506 2011 98
10. S. Yamanaka Chem. Phys. Lett. 511 2011 138
11. A.D. Becke J. Chem. Phys. 98 1993 5648
12. M. Lundberg, and P.E.M. Siegbahn J. Chem. Phys. 122 2005 224103
13. E.M. Sproviero, J.A. Gascón, J.P. McEvoy, G.W. Brudvig, and V.S. Batista J. Chem. Theory Comput. 2 2006 1119
14. M. Kusunoki Biochem. Biophys. Acta 1767 2007 484
15. M. Reiher, O. Salomon, and B.A. Hess Theor. Chem. Acc. 107 2001 4
16. J.J. Phillips, and J.E. Peraltra J. Chem. Phys. 134 2011 034108
17. E.M. Sproviero, J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista J. Inorg. Biochem. 100 2006 786
18. E. Libby, R.J. Webb, W.E. Streib, K. Folting, J.C. Huffman, D.N. Hendrickson, and G. Christou Inorg. Chem. 28 1989 4037
19. M. Stebler, A. Ludi, and H.-B. Bürgi Inorg. Chem. 25 1986 4037
20. S. Bhaduri, A.J. Tasiopoulous, M.A. Bolcar, K.A. Abboud, W.E. Streib, and G. Christou Inorg. Chem. 42 2003 1483
21. J. Bashkin J. Chem. Soc. Chem. Comm. 1988 700
22. V. Gómez, M. Corbella, and G. Aullón Inorg. Chem. 49 2010 1471
23. J. Gelrup Inorg. Chem. 33 1994 4105
24. K. Wieghardt, U. Bossek, D. Ventur, and J. Weiss J. Chem. Soc. Chem. Comm. 1985 347
25. U. Bossek, H. Hummel, T. Weyhermüller, K. Wieghardt, S. Russell, L. van der Wolf, and U. Kolb Angew. Chem. Int. Ed. Engl. 35 1996 1552
26. U. Bossek, and W. Wieghardt Inorg. Chem. Acta. 165 1989 123
27. C. Baffert Dalton Trans. 2003 1765
28. Y. Gultneh, Y.T. Tesema, T.B. Yisgedu, R.J. Butcher, G. Wang, and G.T. Yee Inorg. Chem. 45 2006 3023
29. S. Blanchard, G. Blain, E. Rivire, M. Nierlich, and G. Blondin Chem. Eur. J. 9 2003 4260
30. C. Beghidja, G. Rogez, J. Kortus, M. Wesolek, and R. Welter J. Am. Chem. Soc. 128 2006 3140
31. M. Orio, D.A. Pantazis, T. Petrenko, and F. Neese Inorg. Chem. 48 2009 7251
32. S. Schinzel, and M. Kaupp Can. J. Chem. 87 2009 1521
33. T. Soda Chem. Phys. Lett. 319 2000 223
34. E. Ruiz, J. Cano, S. Alvarez, and P. Alemany J. Comput. Chem. 20 1999 1391
35. L. Noodleman, and E.R. Davidson Chem. Phys. 109 1986 131
36. K. Yamaguchi, F. Jensen, A. Dorigo, and K.N. Houk Chem. Phys. Lett. 149 1988 537
37. R. Szilagyi, and W.A. Winslow J. Comp. Chem. 27 2006 1385
38. A.J.H. Wachters J. Chem. Phys. 52 1970 1033
39. C.W. Bauschlicher Jr., S.R. Langhoff, and L.A. Barnes J. Chem. Phys. 91 1989 2399
40. N.B. Balabanov, and K.A. Peterson J. Chem. Phys 123 2005 064107
41. R. Valero Et al. J. Chem. Phys. 128 2008 114103
42. M.J. Frisch et al., Gaussian 09, Revision B 0.1.
43. K. Yoshida Theory of Magnetism 1996 Springer Berlin
44. T. Saito et al., in preparation.