Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals

Journal of Chemical Physics

Volumn 137, Issue 11, 2012, Pages

  Bovi, D ^a   Guidoni, L ^b  

^a UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

^b UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BROKEN SYMMETRY; BROKEN-SYMMETRY APPROACH; DENSITY FUNCTIONAL THEORY METHODS; FUNCTIONALS; GROUND STATE PROPERTIES; HYBRID FUNCTIONALS; MAGNETIC COUPLING CONSTANTS; MIXED VALENCE; MIXED VALENCE COMPOUNDS; SPIN HAMILTONIAN; VIBRATIONAL PROPERTIES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MAGNETIC COUPLINGS; MAGNETIC PROPERTIES; MANGANESE COMPOUNDS; METAL COMPLEXES;

MANGANESE;

IRON; MANGANESE; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMISTRY; MAGNETISM; QUANTUM THEORY; VIBRATION;

IRON; MAGNETIC PHENOMENA; MANGANESE; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; VIBRATION;

EID: 84866906456     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4752398     Document Type: Article

References (75)

1. H. Beinert, R. H. Holm, and E. Munck, Science 277, 653-659 (1997). 10.1126/science.277.5326.653
2. D. C. Rees and J. B. Howard, Science 300, 929-931 (2003). 10.1126/science.1083075
3. D. C. Johnson, D. R. Dean, A. D. Smith, and M. K. Johnson, Annu. Rev. Biochem. 74, 247-281 (2005). 10.1146/annurev.biochem.74.082803.133518
4. R. Cammack, D. S. Patil, E. C. Hatchikian, and V. M. Fernandez, Biochim. Biophys. Acta 912, 98-109 (1987). 10.1016/0167-4838(87)90252-4
5. M. W. W. Adams, Biochim. Biophys. Acta 1020, 115-145 (1990). 10.1016/0005-2728(90)90044-5
6. M. Wang, L. Chen, X. Li, and L. Sun, Dalton Trans. 40, 12793-12800 (2011). 10.1039/c1dt11166c
7. S. Foerster, M. Stein, M. Brecht, H. Ogata, Y. Higuchi, and W. Lubitz, J. Am. Chem. Soc. 125, 83-93 (2003). 10.1021/ja027522u
8. A. C. Rosenzweig and M. H. Sazinsky, Curr. Opin. Struct. Biol. 16, 729-735 (2006). 10.1016/j.sbi.2006.09.005
9. K. N. Ferreira, T. M. Iverson, K. Maghlaoui, J. Barber, and S. Iwata, Science 303, 1831-1838 (2004). 10.1126/science.1093087
10. M. Kusunoki, Biochim. Biophys. Acta Bioenerg. 1767, 484-492 (2007). 10.1016/j.bbabio.2007.03.012
11. P. Gatt, R. Stranger, and R. J. Pace, J. Photochem. Photobiol., B 104, 80-93 (2011). 10.1016/j.jphotobiol.2011.02.008
12. A. Baron, C. Herrero, A. Quaranta, M.-F. Charlot, W. Leibl, B. Vauzeilles, and A. Aukauloo, Chem. Commun. 47, 11011-11013 (2011). 10.1039/c1cc13683f
13. B. Chiavarino, M. E. Crestoni, and S. Fornarini, Chemistry 8, 2740-2746 (2002). 10.1002/1521-3765(20020617)8:12<2740::AID-CHEM2740>3.0.CO;2-O
14. A. Magnuson, M. Anderlund, O. Johansson, P. Lindblad, R. Lomoth, T. Polivka, S. Ott, K. Stensjo, S. Styring, V. Sundström, and L. Hammarstrom, Acc. Chem. Res. 42, 1899-1909 (2009). 10.1021/ar900127h
15. S. I. Allakhverdiev, V. D. Kreslavski, V. Thavasi, S. K. Zharmukhamedov, V. V. Klimov, T. Nagata, H. Nishihara, and S. Ramakrishna, Photochem. Photobiol. Sci. 8, 148-156 (2009). 10.1039/b814932a
16. F. Neese, J. Biol. Inorg. Chem. 11, 702-711 (2006). 10.1007/s00775-006- 0138-1
17. F. Neese, Coord. Chem. Rev. 253, 526-563 (2009). 10.1016/j.ccr.2008.05. 014
18. I. Rudra, Q. Wu, and T. van Voorhis, J. Chem. Phys. 124, 024103 (2006). 10.1063/1.2145878
19. S. Luo, I. Rivalta, V. S. Batista, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2629-2633 (2011). 10.1021/jz201077n
20. W. Ames, D. A. Pantazis, V. Krewald, N. Cox, J. Messinger, W. Lubitz, and F. Neese, J. Am. Chem. Soc. 133, 19743-19757 (2011). 10.1021/ja2041805
21. Y. Umena, K. Kawakami, J.-R. Shen, and N. Kamiya, Nature (London) 473, 55-U65 (2011). 10.1038/nature09913
22. G. Mattioli, M. Risch, A. A. Bonapasta, H. Dau, and L. Guidoni, Phys. Chem. Chem. Phys. 13, 15437-15441 (2011). 10.1039/c1cp21776c
23. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 87, 1-36 (1996). 10.1080/00268979600100011
24. A. Cohen, P. Mori-Sanchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
25. A. Bencini, Inorg. Chim. Acta 361, 3820-3831 (2008). 10.1016/j.ica.2008. 03.076
26. F. Neese, T. Petrenko, D. Ganyushin, and G. Olbrich, Coord. Chem. Rev. 251, 288-327 (2007). 10.1016/j.ccr.2006.05.019
27. R. Valero, R. Costa, I. P. R. Moreira, D. G. Truhlar, and F. Illas, J. Chem. Phys. 128, 114103 (2008). 10.1063/1.2838987
28. C. J. Barden, J. C. Rienstra-Kiracofe, and H. F. Schaefer, J. Chem. Phys. 113, 690-700 (2000). 10.1063/1.481916
29. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215-241 (July 2008). 10.1007/s00214-007-0310-x
30. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767-808 (1997). 10.1088/0953-8984/9/4/002
31. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). 10.1103/PhysRevB.71.035105
32. H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, Phys. Rev. Lett. 97, 103001 (2006). 10.1103/PhysRevLett.97.103001
33. C. Cao, S. Hill, and H.-P. Cheng, Phys. Rev. Lett. 100, 167206 (2008). 10.1103/PhysRevLett.100.167206
34. S. A. Fiethen, V. Staemmler, N. N. Nair, J. Ribas-Arino, E. Schreiner, and D. Marx, J. Phys. Chem. B 114, 11612-11619 (2010). 10.1021/jp1014912
35. L. Noodleman, J. Chem. Phys. 74, 5737-5743 (1981). 10.1063/1.440939
36. L. Noodleman and E. R. Davidson, Chem. Phys. 109, 131-143 (1986). 10.1016/0301-0104(86)80192-6
37. X. G. Zhao, W. H. Richardson, J. L. Chen, J. Li, L. Noodleman, H. L. Tsai, and D. N. Hendrickson, Inorg. Chem. 36, 1198-1217 (1997). 10.1021/ic9514307
38. E. Schreiner, N. N. Nair, R. Pollet, V. Staemmler, and D. Marx, PNAS 104, 20725 (2007). 10.1073/pnas.0706740104
39. N. N. Nair, E. Schreiner, R. Pollet, V. Staemmler, and D. Marx, J. Chem. Theory Comput. 4, 1174-1188 (2008). 10.1021/ct800089x
40. N. N. Nair, J. Ribas-Arino, V. Staemmler, and D. Marx, J. Chem. Theory Comput. 6, 569-575 (2010). 10.1021/ct900547w
41. Md. E. Ali, N. N. Nair, V. Staemmler, and D. Marx, J. Chem. Phys. 136, 224101 (2012). 10.1063/1.4722552
42. M. Orio, D. A. Pantazis, T. Petrenko, and F. Neese, Inorg. Chem. 48, 7251-7260 (2009). 10.1021/ic9005899
43. W. Heisenberg, Z. Phys. 49, 619-636 (1928). 10.1007/BF01328601
44. P. Dirac, Proc. R. Soc. London, Ser. A 123, 714-733 (1929). 10.1098/rspa.1929.0094
45. J. H. van Vleck, Science 76, 326 (1932). 10.1126/science.76.1971.326
46. -1.
47. S. Sinnecker, F. Neese, L. Noodleman, and W. Lubitz, J. Am. Chem. Soc. 126, 2613-2622 (2004). 10.1021/ja0390202
48. S. Sinnecker, F. Neese, and W. Lubitz, J. Biol. Inorg. Chem. 10, 231-238 (2005). 10.1007/s00775-005-0633-9
49. P. Löwdin, Phys. Rev. 97, 1474-1489 (1955). 10.1103/PhysRev.97.1474
50. F. Neese, J. Phys. Chem. Solids 65, 781-785 (2004). 10.1016/j.jpcs.2003. 11.015
51. K. Yamaguchi, H. Fukui, and T. Fueno, Chem. Lett. 1986, 625-628 (1986). 10.1246/cl.1986.625
52. M. Nishino, S. Yamanaka, Y. Yoshioka, and K. Yamaguchi, J. Phys. Chem. A 101, 705-712 (1997). 10.1021/jp962091l
53. αn mag β without loss of generality.
54. F. Neese, ORCA, version 2.6-35, an ab initio density functional and semiempirical program package, Universität Bonn, Bonn, Germany, 2007;
55. F. Neese, Spin Hamiltonian Parameters from First Principle Calculations: Theory and Application., in Biological Magnetic Resonance, Vol.28, edited by, G. Hanson, and, L. Berliner, (Springer, 2008), pp. 175-232. 10.1007/978-0-387- 84856-3-5
56. A. D. Becke, Phys. Rev. A 38, 3098-3100 (1988). 10.1103/PhysRevA.38.3098
57. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785-789 (1988). 10.1103/PhysRevB.37.785
58. A. D. Becke, J. Chem. Phys. 98, 5648-5652 (1993). 10.1063/1.464913
59. V. N. Staroverov, G. E. Scuseria, J. M. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129-12137 (2003). 10.1063/1.1626543
60. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571-2577 (1992). 10.1063/1.463096
61. F. Weigend, Phys. Chem. Chem. Phys. 8, 1057-1065 (2006). 10.1039/b515623h
62. P. H. L. Sit, R. Car, M. H. Cohen, and A. Selloni, Inorg. Chem. 50, 10259-10267 (2011). 10.1021/ic2013107
63. R. Morales, M. H. Chron, G. Hudry-Clergeon, Y. Petillot, S. Norager, M. Medina, and M. Frey, Biochemistry 38, 15764-15773 (1999). 10.1021/bi991578s
64. L. Petersson, Biochim. Biophys. Acta (BBA)-Protein Struct. 622, 18-24 (1980). 10.1016/0005-2795(80)90154-3
65. G. Palmer, W. R. Dunham, J. A. Fee, R. H. Sands, T. Lizuka, and T. Yonetani, Biochim. Biophys. Acta (BBA)-Bioenergetics 245, 201-207 (1971). 10.1016/0005-2728(71)90022-3
66. F. A. Rotsaert, J. D. Pikus, B. G. Fox, J. L. Markley, and J. Sanders-Loehr, J. Biol. Inorg. Chem. 8, 318-326 (2003). 10.1007/s00775-002-0417- 4
67. P. E. M. Siegbahn, Acc. Chem. Res. 42, 1871-1880 (2009). 10.1021/ar900117k
68. S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, and K. Yamaguchi, Chem. Phys. Lett. 519-520, 134-140 (2012). 10.1016/j.cplett.2011.11.025
69. O. Horner, E. Anxolabehere-Mallart, M. F. Charlot, L. Tchertanov, J. Guilhem, T. A. Mattioli, A. Boussac, and J. J. Girerd, Inorg. Chem. 38, 1222-1232 (1999). 10.1021/ic980832m
70. A. F. Jensen, Z. W. Su, N. K. Hansen, and F. K. Larsen, Inorg. Chem. 34, 4244-4252 (1995). 10.1021/ic00120a033
71. K. S. Hagen, W. H. Armstrong, and H. Hope, Inorg. Chem. 27, 967-969 (1988). 10.1021/ic00279a002
72. K. O. Schäfer, R. Bittl, W. Zweygart, F. Lendzian, G. Haselhorst, T. Weyhermüller, K. Wieghardt, and W. Lubitz, J. Am. Chem. Soc. 120, 13104-13120 (1998). 10.1021/ja9827548
73. K. Wieghardt, U. Bossek, L. Zsolnai, G. Huttner, G. Blondin, J. J. Girerd, and F. Babonneau, J. Chem. Soc., Chem. Commun. 1987, 651-653 (1987). 10.1039/c39870000651
74. E. Larson, A. Haddy, M. L. Kirk, R. H. Sands, W. E. Hatfield, and V. L. Pecoraro, J. Am. Chem. Soc. 114, 6263-6265 (1992). 10.1021/ja00041a065
75. M. Zheng, S. V. Khangulov, G. C. Dismukes, and V. V. Barynin, Inorg. Chem. 33, 382-387 (1994). 10.1021/ic00080a030