Zero-field splitting in a series of structurally related mononuclear Ni II-bispidine complexes

Inorganic Chemistry

Volumn 51, Issue 22, 2012, Pages 12324-12335

  Atanasov, Mihail ^a,b,c   Comba, Peter ^a   Helmle, Stefan ^a   Müller, Dennis ^a   Neese, Frank ^b  

^a UNIVERSITY OF HEIDELBERG   (Germany)

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

^c INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869389660     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic3016047     Document Type: Article

References (72)

1. Sessoli, R.; Gatteschi, D.; Caneschi, A.; Novak, M. A. Nature 1993, 365, 141
2. Sessoli, R.; Gatteschi, D. Angew. Chem., Int. Ed. 2003, 42, 243
3. Gatteschi, D.; Sessoli, R.; Villain, J. Molecular Nanomagnets; Oxford University Press: Oxford, 2006.
4. Boca, R. Coord. Chem. Rev. 2004, 248, 757
5. Bakac, A. Physical Inorganic Chemistry-Principles, Methods and Models; Wiley: New York, 2010.
6. Scott, R. A.; Lukehart, C. M. Applications of Physical Methods to Inorganic and Bioinorganic Chemistry; Wiley: New York, 2007.
7. Solomon, E. I.; Scott, R. A.; King, R. B. Computational Inorganic and Bioinorganic Chemistry; Wiley: New York, 2009.
8. Liakos, D. G.; Ganyushin, D.; Neese, F. Inorg. Chem. 2009, 48, 10572
9. Maurice, R.; Sivalingam, K.; Ganyushin, D.; Guihery, N.; De Graaf, C.; Neese, F. Inorg. Chem. 2011, 50, 6229
10. Atanasov, M.; Comba, P.; Hanson, G. R.; Hausberg, S.; Helmle, S.; Wadepohl, H. Inorg. Chem. 2011, 50, 6890
11. Atanasov, M.; Comba, P.; Helmle, S. Inorg. Chem. 2012, 51, 9357
12. Boca, R.; Dlhan, L.; Haase, W.; Herchel, R.; Maslejova, A. Chem. Phys. Lett. 2003, 373, 402
13. Boca, R.; Baran, P.; Dlhan, L.; Hvastijová, M.; Wltschek, G. Chem. Phys. Lett. 1998, 284, 254
14. Atanasov, M.; Comba, P.; Daul, C. A. Inorg. Chem. 2008, 47, 2449
15. Atanasov, M.; Comba, P.; Hausberg, S.; Martin, B. Coord. Chem. Rev. 2009, 253, 2306
16. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of transition Ions; Clarendon Press: Oxford, 1970.
17. Neese, F.; Solomon, E. I. In Magnetoscience-From Molecules to Materials, Miller, J. S.; Drillon, M., Eds.; Wiley-VCH: Weinheim, 2003; Vol. IV.
18. Figgis, B. N. Nature 1958, 182, 1958
19. Que, L., Jr. Physical Methods in Bioinorganic Chemistry, Spectroscopy and Magnetism; University Science Books: Sausalito, CA, 2000.
20. Savitsky, A.; Möbius, K. Photosynth. Res. 2009, 102, 311
21. Neese, F.; Solomon, E. I. Inorg. Chem. 1998, 37, 6568
22. Neese, F. J. Am. Chem. Soc. 2006, 128, 10213
23. Neese, F.; Pantazis, D. A. Faraday Discuss. 2011, 148, 229
24. Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F. Inorg.Chem. 2011, 50, 7640
25. Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. Struct. Bonding (Berlin) 2012, 43, 149
26. Neese, F. Coord. Chem. Rev. 2009, 253, 526
27. Maganas, D.; Sottini, S.; Kyritsis, P.; Groenen, E. J. J.; Neese, F. Inorg. Chem. 2011, 50, 8741
28. Comba, P.; Kerscher, M.; Schiek, W. Prog. Inorg. Chem. 2007, 55, 613
29. Bleiholder, C.; Börzel, H.; Comba, P.; Ferrari, R.; Heydt, A.; Kerscher, M.; Kuwata, S.; Laurenczy, G.; Lawrance, G. A.; Lienke, A.; Martin, B.; Merz, M.; Nuber, B.; Pritzkow, H. Inorg. Chem. 2005, 44, 8145
30. Figgis, B. N. Nature 1964, 203, 1138
31. Neese, F. with contributions from Ute Becker, D. B.; Ganyushin, D.; Hansen, A.; Izsak, R.; Liakos, D. G.; Kollmar, C.; Kossmann, S.; Pantazis, D. A.; Petrenko, T.; Reimann, C.; Riplinger, C.; Roemelt, M.; Sandhöfer, B.; Schapiro, I.; Sivalingam, K.; Wennmohs, F.; Wezisla, B.; Kállay, M.; Grimme, S.; Valeev, E. ORCA-An ab initio, DFT and semiempirical SCF-MO package, Version 2.9; Mülheim a.d.R. The binaries of ORCA are available free of charge for academic users for a variety of platforms: Max.
32. Neese, F. Comput. Mol. Sci. 2012, 2, 73
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396 (Erratum)
35. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
36. Klamt, A.; Schürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799
37. Neese, F.; Petrenko, T.; Ganyushin, D.; Olbrich, G. Coord. Chem. Rev. 2007, 251, 288
38. Maurice, R.; Bastardis, R.; de Graaf, C.; Suaud, N.; Mallah, T.; Guihéry, N. J. Chem. Theory Comput. 2009, 5, 2977
39. Maurice, R.; Guihéry, N.; Bastardis, R.; de Graaf, C. J. Chem. Theory Comput. 2010, 6, 55
40. erratum, ibid 2010, 6, 977.
41. Maurice, R.; Pradipto, A. M.; Guihéry, N.; Broer, R.; de Graaf, C. J. Chem. Theory Comput. 2010, 6, 3092
42. Maurice, R.; de Graaf, C.; Guihéry, N. J. Chem. Phys. 2010, 133, 084307
43. Atanasov, M.; Baerends, E. J.; Baettig, P.; Bruyndonckx, R.; Daul, C.; Rauzy, C.; Zbiri, M. Chem. Phys. Lett. 2004, 399, 433
44. McWeeny, R. Methods of Molecular Quantum Mechanics, 2 nd ed.; Academic Press: New York, 1992.
45. Jørgensen, C. K.; Pappalardo, R.; Schmidtke, H.-H. J. Chem. Phys. 1963, 39, 1422
46. Schäffer, C. E.; Jørgensen, C. K. Mol. Phys. 1965, 9, 401
47. Schönherr, T.; Atanasov, M.; Adamsky, H. Comprehensive coordination chemistry; Elsevier: New York, 2003; Vol. II., p 433.
48. Figgis, B. N.; Hitchman, M. A. Ligand Field Theory and its Applications; Wiley-VCH: Weinheim, New York, 2000; p 354.
49. Bridgeman, A. J.; Gerloch, M. Prog. Inorg. Chem. 1997, 45, 179
50. Comba, P. Coord. Chem. Rev. 1999, 182, 343
51. Hitchman, M. A. Inorg. Chem. 1972, 11, 2387
52. Bernhardt, P. V.; Comba, P. Inorg. Chem. 1993, 32, 2798
53. Comba, P.; Hambley, T. W.; Hitchman, M. A.; Stratemeier, H. Inorg. Chem. 1995, 34, 3903
54. Drickamer, H. G.; Frank, C. W. Electronic Transitions and High Pressure Chemistry and Physics of Solids; Chapman and Hall: London, 1973; p 174.
55. Schäffer, C. E.; Lang, J. M.; Drickamer, H. G. Inorg. Chem. 1996, 35, 5072
56. Glerup, J.; Monsted, O.; Schäffer, C. E. Inorg. Chem. 1976, 15, 1399
57. Smith, D. W. Inorg. Chem. 1978, 17, 3153
58. Glerup, J.; Monsted, O.; Schäffer, C. E. Inorg. Chem. 1980, 19, 2855
59. Comba, P.; Nuber, B.; Ramlow, A. J. Chem. Soc., Dalton Trans. 1997, 347
60. Lienke, A.; Klatt, G.; Robinson, D. J.; Koch, K. R.; Naidoo, K. J. Inorg. Chem. 2001, 40, 2352
61. Börzel, H.; Comba, P.; Hagen, K. S.; Kerscher, M.; Pritzkow, H.; Schatz, M.; Schindler, S.; Walter, O. Inorg. Chem. 2002, 41, 5440
62. Comba, P.; Merz, M.; Pritzkow, H. Eur. J. Inorg. Chem. 2003, 1711
63. Bukowski, M. R.; Comba, P.; Lienke, A.; Limberg, C.; Lopez de Laorden, C.; Mas-Balleste, R.; Merz, M.; Que, L., Jr. Angew. Chem., Int. Ed. 2006, 45, 3446
64. Comba, P.; Wunderlich, S. Chem.-Eur. J. 2010, 16, 7293
65. Bridgeman, A. J.; Essex, S. J.; Gerloch, M. Inorg. Chem. 1994, 34, 5411
66. Pascal, P.; Pacault, A.; Hoarau, J. C. R. Seances Acad. Sci. 1951, 233, 1078
67. Sheldrick, G. M. Acta Crystallogr. 2008, A64, 112
68. Sheldrick, G. M. SHELXL-97; University of Göttingen: Göttingen, Germany, 1997.
69. Börzel, H.; Comba, P.; Hagen, K. S.; Merz, M.; Lampeka, Y. D.; Lienke, A.; Linti, G.; Pritzkow, H.; Tsymbal, L. V. Inorg. Chim. Acta 2002, 337, 407
70. Merz, K. W.; Haller, R. Pharm. Acta Helv. 1963, 38, 442
71. Caujolle, R.; Castera, P.; Lattes, A. Bull. Soc. Chim. Fr. 1984, 9-10, 413
72. Comba, P.; Lopez de Laorden, C.; Pritzkow, H. Helv. Chim. Acta 2005, 88, 647