Spin-state energetics of Feii complexes - The continuing voyage through the density functional minefield

European Journal of Inorganic Chemistry

Volumn 2014, Issue 27, 2014, Pages 4573-4580

  Houghton, Benjamin J ^a   Deeth, Robert J ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

Dispersion corrections; Iron; Molecular modeling; Spin crossover

Indexed keywords

CAMS; COMPUTATION THEORY; DESIGN FOR TESTABILITY; IRON COMPOUNDS; MAGNETIC MOMENTS; QUANTUM CHEMISTRY; QUANTUM THEORY; SPIN DYNAMICS;

DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL-THEORY; DISPERSION CORRECTION; FE COMPLEXES; HIGH-ACCURACY; SIMPLE++; SPIN CROSSOVERS; SPIN STATE; SPIN-STATE ENERGY; WAVE FUNCTION METHOD;

DENSITY FUNCTIONAL THEORY;

EID: 85027954024     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.201402253     Document Type: Article

References (56)

1. M. A. Halcrow, Polyhedron 2007, 26, 3523.
2. J. F. Letard, P. Guionneau, O. Nguyen, J. S. Costa, S. Marcen, G. Chastanet, M. Marchivie, L. Goux-Capes, Chem. Eur. J. 2005, 11, 4582.
3. A. Hauser, in: Spin Crossover in Transition Metal Compounds II, Springer, Berlin/Heidelberg, 2004, p. 155.
4. J.-F. Létard, P. Guionneau, L. Goux-Capes, in: Spin Crossover in Transition Metal Compounds III, Springer, Berlin/Heidelberg, 2004, p. 221.
5. L. Cambi, A. Cagnasso, Atti Accad. Naz. Lincei 1931, 13, 809.
6. W. A. Baker, H. M. Bobonich, Inorg. Chem. 1964, 3, 1184.
7. P. Gütlich, Eur. J. Inorg. Chem. 2013, 581.
8. A. Hauser, C. Enachescu, M. L. Daku, A. Vargas, N. Amstutz, Coord. Chem. Rev. 2006, 250, 1642.
9. P. Chakraborty, M.-L. Boillot, A. Tissot, A. Hauser, Angew. Chem. Int. Ed. 2013, 52, 7139; Angew. Chem. 2013, 125, 7279-7282.
10. J.-F. Létard, P. Guionneau, L. Rabardel, J. A. K. Howard, A. E. Goeta, D. Chasseau, O. Kahn, Inorg. Chem. 1998, 37, 4432.
11. J. H. Van Vleck, J. Chem. Phys. 1935, 3, 807.
12. P. Gutlich, A. Hauser, H. Spiering, Angew. Chem. Int. Ed. Engl. 1994, 33, 2024; Angew. Chem. 1994, 106, 2109.
13. H. Paulsen, L. Duelund, H. Winkler, H. Toftlund, H. X. Trautwein, Inorg. Chem. 2001, 40, 2201.
14. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
15. C. T. Lee, W. T. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
16. M. Reiher, O. Salomon, B. A. Hess, Theor. Chem. Acc. 2001, 107, 48.
17. M. Reiher, Inorg. Chem. 2002, 41, 6928.
18. T. F. Hughes, R. A. Friesner, J. Chem. Theory Comput. 2011, 7, 19.
19. M. Swart, A. R. Groenhof, A. W. Ehlers, K. Lammertsma, J. Phys. Chem. A 2004, 108, 5479.
20. N. C. Handy, A. J. Cohen, Mol. Phys. 2001, 99, 403.
21. M. Swart, J. Chem. Theory Comput. 2008, 4, 2057.
22. K. Pierloot, S. Vancoillie, J. Chem. Phys. 2006, 125.
23. K. Pierloot, S. Vancoillie, J. Chem. Phys. 2008, 128, 034104.
24. M. M. Conradie, J. Conradie, A. Ghosh, J. Inorg. Biochem. 2011, 105, 84.
25. J. Conradie, A. Ghosh, J. Phys. Chem. B 2007, 111, 12621.
26. S. Tewary, I. A. Gass, K. S. Murray, G. Rajaraman, Eur. J. Inorg. Chem. 2013, 1024.
27. S. F. Ye, F. Neese, Inorg. Chem. 2010, 49, 772.
28. S. Grimme, J. Chem. Phys. 2006, 124.
29. K. P. Kepp, Coord. Chem. Rev. 2013, 257, 196.
30. L. M. L. Daku, F. Aquilante, T. W. Robinson, A. Hauser, J. Chem. Theory Comput. 2012, 8, 4216.
31. G. Knizia, T. B. Adler, H.-J. Werner, J. Chem. Phys. 2009, 130.
32. D. P. Tew, W. Klopper, C. Neiss, C. Haettig, Phys. Chem. Chem. Phys. 2007, 9, 1921.
33. T. B. Adler, G. Knizia, H.-J. Werner, J. Chem. Phys. 2007, 127.
34. A. Vargas, I. Krivokapic, A. Hauser, L. M. L. Daku, Phys. Chem. Chem. Phys. 2013, 15, 3752.
35. J. N. Harvey, Struct. Bonding (Berlin) 2004, 112, 151.
36. R. J. Deeth, N. Fey, J. Comput. Chem. 2004, 25, 1840.
37. R. J. Deeth, A. E. Anastasi, M. J. Wilcockson, J. Am. Chem. Soc. 2010, 132, 6876.
38. C. M. Handley, R. J. Deeth, J. Chem. Theory Comput. 2012, 8, 194.
39. D. S. Middlemiss, R. J. Deeth, J. Chem. Phys. 2014, 140, 144503.
40. H. Paulsen, A. X. Trautwein, J. Phys. Chem. Solids 2004, 65, 793.
41. I. Prat, A. Company, T. Corona, T. Parella, X. Ribas, M. Costas, Inorg. Chem. 2013, 52, 9229.
42. Y. Zhang, H. Jiang, J. Chem. Theory Comput. 2011, 7, 2795.
43. D. Sellmann, W. Soglowek, F. Knoch, M. Moll, Angew. Chem. Int. Ed. Engl. 1989, 28, 1271; Angew. Chem. 1989, 101, 1244.
44. A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
45. R. K. Hocking, R. J. Deeth, T. W. Hambley, Inorg. Chem. 2007, 46, 8238.
46. S. Grimme, J. Comput. Chem. 2004, 25, 1463.
47. P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. 2006, 8, 1985.
48. A. S. Tolla, A. Banerjee, S. Stjepanovic, J. Li, W. W. Brennessel, R. Loloee, F. A. Chavez, Eur. J. Inorg. Chem. 2013, 10.1002/ejic.2012013712115.
49. J. W. Turner, F. A. Schultz, Inorg. Chem. 2001, 40, 5296.
50. K. P. Jensen, Inorg. Chem. 2008, 47, 10357.
51. P. E. M. Siegbahn, F. Himo, Wiley Interdisciplinary Reviews-Computational Molecular Science 2011, 1, 323.
52. E. J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F. M. Bickelhaupt, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, M. van Faassen, L. Fan, T. H. Fischer, C. Fonseca Guerra, A. Ghysels, A. Giammona, S. J. A. van Gisbergen, A. W. Götz, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, S. Gusarov, F. E. Harris, P. van den Hoek, C. R. Jacob, H. Jacobsen, L. Jensen, J. W. Kaminski, G. van Kessel, F. Kootstra, A. Kovalenko, M. V. Krykunov, E. van Lenthe, D. A. McCormack, A. Michalak, M. Mitoraj, J. Neugebauer, V. P. Nicu, L. Noodleman, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, J. I. Rodríguez, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. S. Seldenthuis, M. Seth, J. G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T. A. Wesolowski, E. M. van Wezenbeek, G. Wiesenekker, S. K. Wolff, T. K. Woo, A. L. Yakovlev, ADF2012.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2012.
53. F. Neese, U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger, F. Wennmohs, ORCA, v. 2.9.1, University of Bonn, Germany, 2012.
54. E. J. Baerends, D. E. Ellis, P. Ros, Theor. Chim. Acta 1972, 27, 339.
55. E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41.
56. S. Grimme, J. Comput. Chem. 2006, 27, 1787.