A theoretical study of zero-field splitting in Fe(IV)S 6 (S=1) and Fe(III)S 6 (S=1/2) core complexes, [Fe IV(Et 2dtc) 3-n(mnt) n] (n-1)- and [Fe III(Et 2dtc) 3-n(mnt) n] n- (n=0, 1, 2, 3): The origin of the magnetic anisotropy

Coordination Chemistry Reviews

Volumn 257, Issue 1, 2013, Pages 27-41

  Atanasov, Mihail ^a,b   Surawatanawong, Panida ^c   Wieghardt, Karl ^a   Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^c Mahidol University   (Thailand)

Author keywords

Ab initio multireference methods; Angular overlap model (AOM); Complete active space self consistent field (CASSCF); D d absorption spectra; Electronic; Geometric; Ligand field theory (LFT); Magnetic susceptibility; Magnetization; N electron valence second order perturbation theory (NEVPT2); Single molecule magnetism (SMM); Spin Hamiltonian (SH); Structure; Zero field splitting

Indexed keywords

EID: 84870391417     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2012.05.017     Document Type: Review

References (76)

1. Sessoli R., Gatteschi D., Caneschi A., Novak M.A. Nature 1993, 365:141.
2. Caneschi A., Gatteschi D., Sessoli R., Barra A.L., Brunel L.C., Guillot M. J. Am. Chem. Soc. 1991, 113:5873.
3. Gatteschi D., Sessoli R., Villain J. Molecular Nanomagnets 2006, Oxford University Press, New York, references therein.
4. Neese F., Solomon E.I. Inorg. Chem. 1998, 37:6568.
5. Neese F., Pantazis D.A. Faraday Discuss. 2011, 148:229.
6. Waldmann O. Inorg. Chem. 2007, 46:10035.
7. Milios C.J., Vinslava A., Wernsdorfer W., Moggach S., Parsons S., Perlepes S.P., Christou G., Brechin E.K. J. Am. Chem. Soc. 2007, 129:2754.
8. Rinehart J.D., Fang M., Evans W.J., Long J.R. Nat. Chem. 2011, 3:538.
9. Rinehart J.D., Fang M., Evans W.J., Long J.R. J. Am. Chem. Soc. 2011, 133:14236.
10. Rinehart J.D., Long J.R. Chem. Sci. 2011, 2:2078.
11. Freedman D.E., Harman W.H., Harris T.D., Long G.J., Chang C.J., Long J.R. J. Am. Chem. Soc. 2010, 132:1224.
12. Harman W.H., Harris T.D., Freedman D.E., Fong H., Chang A., Rinehart J.D., Ozarowski A., Sougrati M.T., Grandjean F., Long G.J., Long J.R., Chang C.J. J. Am. Chem. Soc. 2010, 132:18115.
13. Palii A.V., Clemente-Juan J.M., Coronado E., Klokishner S.I., Ostrowsky S.M., Reu O.S. Inorg. Chem. 2010, 49:8073.
14. Atanasov M., Ganyushin D., Pantazis D.A., Sivalingam K., Neese F. Inorg. Chem. 2011, 50:7460.
15. Solomon E.I., Brunold T.C., Davis M.I., Kemsley J.N., Lee S.K., Lehnert N., Neese F., Skulan A.J., Yang Y.-S., Zhou J. Chem. Rev. 2000, 100:235.
16. Costas M., Mehn M.P., Jensen M.P., Que L. Chem. Rev. 2004, 104:939.
17. Krebs C., Fujimori D.G., Walsh C.T., Bollinger J.M. Acc. Chem. Res. 2007, 40:484.
18. Rohde J.-U., In J.-H., Lim M.H., Brennessel W.W., Bukowski M.R., Stubna A., Münck E., Nam W., Que L. Science 2003, 299:1037.
19. Lim M.H., Rohde J.-U., Stubna A., Bukowski M.R., Costas M., Ho R.Y.N., Münck E., Nam W., Que L. Proc. Natl. Acad. Sci U.S.A. 2003, 100:3665.
20. Seo M.S., Kim N.H., Cho K.-B., So J.E., Park S.K., Clémancey M., Garcia-Serres R., Latour J.-M., Shaik S., Naum W. Chem. Sci. 2011, 2:1039.
21. Price J.C., Barr E.W., Tirupati B., Bollinger J.M., Krebs C. Biochemistry 2003, 42:7497.
22. Proshlyakov D.A., Henshaw T.F., Mouterosso G.R., Ryle M.J., Hausinger R.P. J. Am. Chem. Soc. 2004, 126:1022.
23. Riggs-Gelasco P.J., Rice J.C., Guyer R.B., Brehm J.H., Barr E.W., Bollinger J.M., Krebs C. J. Am. Chem. Soc. 2004, 126:8108.
24. Deker A., Solomon E.I. Angew. Chem. 2005, 117:2292.
25. Milsmann C., Sproules S., Bill E., Weyhermüller T., George S.D., Wieghardt K. Chem. Eur. J. 2010, 16:3628.
26. Figgis B.N., Hitchman M.A. Ligand Field Theory and Its Applications 2000, Wiley-VCH, New York.
27. Atanasov M., Daul C.A., Rauzy C. Struct. Bond. 2004, 106:97.
28. Malmqvist P.-å., Roos B.O. Chem. Phys. Lett. 1989, 155:189.
29. Angeli C., Cimiraglia R., Malrieu J.-P. Chem. Phys. Lett. 2001, 350:297.
30. Angeli C., Cimiraglia R., Evangelisti S., Leininger T., Malrieu J.-P. J. Chem. Phys. 2001, 114:10252.
31. Angeli C., Cimiraglia R., Malrieu J.-P. J. Chem. Phys. 2002, 117:9138.
32. Angeli C., Bories B., Cavallini A., Cimiraglia R. J. Chem. Phys. 2006, 124:054108.
33. Neese F. WIREs Comput. Mol. Sci. 2012, 2:73. 10.1002/wcms.81.
34. ORCA, Version 2.9.0, January 2012, An ab initio, DFT and semiempirical SCF-MO package - written by F. Neese, with contributions from U. Becker, D. Bykov, D. Ganyushin, A. Hansen, R. Izsak, D.G. Liakos, C. Kollmar, S. Kossmann, D.A. Pantazis, T. Petrenko, C. Reimann, C. Riplinger, M. Roemelt, B. Sandhöfer, I. Schapiro, K. Sivalingam, F. Wennmohs, B. Wezisla and contributions from our collaborators: M. Kállay, S. Grimme, E. Valeev. http://www.thch.uni-bonn.de/tc/orca/.
35. Atanasov M., Ganyushin D., Sivalingam K., Neese F. Struct. Bond. 2012, 143:149. 10.1007/430_2011_57.
36. Hauser P.J., Schreiner A.F., Evans R.S. Inorg. Chem. 1974, 13:1925.
37. Tomlinson A.A.G. J. Chem. Soc. A 1971, 1409.
38. McCleverty J.A., Locke J., Wharton E.J. J. Chem. Soc. A 1968, 816.
39. Orgel L.E. J. Chem. Soc. 1961, 3683.
40. Ceulemans A., Dendooven M., Vanquickenborne L.G. Inorg. Chem. 1985, 24:1153.
41. Ceulemans A., Dendooven M., Vanquickenborne L.G. Inorg. Chem. 1985, 24:1159.
42. Ceulemans A., Debuyst R., Dejehet F., King G.S.D., Vanhecke M., Vanquickenborne L.G. J. Phys. Chem. 1990, 94:105.
43. Lee K.-W., Hoggard P.E. Chem. Phys. 1989, 135:219.
44. Adamsky H., Schönherr T., Atanasov M. Comprehensive Coordination Chemistry II 2003, vol. 2. Elsevier, pp. 661-664.
45. Atanasov M.A., Schönherr T., Schmidtke H.-H. Theor. Chim. Acta 1987, 71:59.
46. Atanasov M., Schönherr T. Inorg. Chem. 1990, 29:4545.
47. Schönherr T., Atanasov M., Hauser A. Inorg. Chem. 1996, 35:2077.
48. Hess B.A., Marian C.M., Wahlgren U., Gropen O. Chem. Phys. Lett. 1996, 251:365.
49. Neese F. J. Chem. Phys. 2005, 122:34107.
50. Ganyushin D., Neese F. J. Chem. Phys. 2006, 125:024103.
51. Wolinski K., Pulay P. J. Chem. Phys. 1989, 90:3647.
52. Andersson K., Malmqvist P.-å., Roos B.O., Sadlej A.J., Wolinski K. J. Phys. Chem. 1990, 94:5483.
53. Andersson K., Malmqvist P.-å., Roos B.O. J. Chem. Phys. 1992, 96:1218.
54. Roos B.O., Fülscher M.P., Malmqvist P.-å., Serrano-Andrés P.L., Merchán M. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 1994, Kluwer, Dordrecht. S.R. Langhoff (Ed.).
55. Roos B.O., Malmqvist P.-å. Phys. Chem. Chem. Phys. 2004, 6:2919.
56. Jørgensen C.K., Pappalardo R., Schmidtke H.-H. J. Chem. Phys. 1963, 39:1422.
57. Schäffer C.E., Jørgensen C.K. Mol. Phys. 1965, 9:401.
58. Sequeira A., Bernal I. J. Cryst. Mol. Struct. 1973, 3:157.
59. Lewis G.R., Dance I. J. Chem. Soc. Dalton Trans. 2000, 3176.
60. Raston C.L., White A.H., Petridis D., Taylor D. J. Chem. Soc. Dalton Trans. 1980, 1928.
61. Klamt A., Schüürman G. J. Chem. Soc. Perkin Trans. 1993, 2:799.
62. Klamt A. J. Phys. Chem. 1996, 100:3349.
63. Kepert D.L. Progr. Inorg. Chem. 1977, 23:1.
64. Schönherr T., Atanasov M., Schmidtke H.-H. Inorg. Chim. Acta 1988, 141:27.
65. Beswick C.L., Schulman J.M., Stiefel E.I. Progr. Inorg. Chem. 2004, 52:55-110. (Chapter 2).
66. Kirk M.L., McNaughton R.L., Helton M.E. Progr. Inorg. Chem. 2004, 52:111-212. (Chapter 3).
67. Alvarez S. J. Am. Chem. Soc. 2003, 125:6795.
68. Griffith J.S. The Theory of Transition-Metal Ions 1961, University Press, Cambridge, p. 437.
69. Brunold T.C., Hauser A., Güdel H.U. J. Lumin. 1994, 59:321.
70. Karpishin T.B., Stack T.D.P., Raymond K.N. J. Am. Chem. Soc. 1993, 115:182.
71. Deeth R.J., Gerloch M. Inorg. Chem. 1985, 24:1754.
72. Woolley R.G. Chem. Phys. Lett. 1985, 118:207.
73. Woolley R.G. Mol. Phys. 1981, 42:703.
74. Gerloch M., Harding J.H., Woolley R.G. Struct. Bond. (Berlin) 1981, 46:1.
75. Bridgeman A.J., Gerloch M. Progr. Inorg. Chem. 1997, 45:179-281. 238, Table III.
76. Schäffer C.E., Yamatera H. Inorg. Chem. 1991, 30:2840.