Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Boilleau, Corentin ^a,b,c   Suaud, Nicolas ^a,b   Guihéry, Nathalie ^a,b  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b CNRS   (France)

^c SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; ANGULAR DEFORMATION; COLLECTIVE EFFECTS; COORDINATION SPHERE; ENERGY DIFFERENCES; EQUILIBRIUM GEOMETRIES; FE COMPLEXES; HIGH SPIN STATE; HIGH SPINS; LIGHT-INDUCED EXCITED SPIN-STATE TRAPPING; MODEL COMPOUND; QUINTET STATE; SPIN CROSSOVERS; SPIN-ORBIT COUPLINGS; STRUCTURAL PARAMETER; TEMPERATURE VALUES; VIBRATIONAL CONTRIBUTIONS; WAVE FUNCTION THEORY;

DEFORMATION; ENERGY BARRIERS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SPIN DYNAMICS; WELLS;

LIGANDS;

EID: 84871202582     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4768870     Document Type: Article

References (92)

1. L. Cambi and A. Gagnasso, Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat., Rend. 13, 809 (1931).
2. L. Cambi, L. Szego, and A. Gagnasso, Atti. Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat., Rend. 15, 266 (1932).
3. L. Cambi, L. Szego, and A. Gagnasso, Atti. Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat., Rend. 15, 329 (1932).
4. L. Cambi and L. Szego, Ber. Dtsch. Chem. Ges. B 70, 2067 (1937). 10.1002/cber.19370701006
5. A. H. Ewald, R. L. Martin, I. G. Ross, and A. H. White, Proc. R. Soc. London, Ser. A 280, 235 (1964). 10.1098/rspa.1964.0143
6. W. A. Baker and H. M. Bobonich, Inorg. Chem. A 3, 1184 (1964). 10.1021/ic50018a027
7. H. A. Goodwin, Coord. Chem. Rev. 18, 293 (1976). 10.1016/S0010-8545(00) 80430-0
8. M. Clemente-León, E. Coronado, M. López-Jordá, and J. C. Waerenborgh, Inorg. Chem. 50, 9122 (2011). 10.1021/ic201293f
9. A. D. Ballhausen and J. Liehr, J. Am. Chem. Soc. 81, 538 (1959). 10.1021/ja01512a008
10. R. C. Stoufer, D. H. Busch, and W. B. Hadley, J. Am. Chem. Soc. 83, 3732 (1961). 10.1021/ja01478a051
11. E. Codjovi, N. Menendez, J. Jeftic, and F. Varret, C. R. Acad. Sci., Ser. IIc: Chim. 4, 181 (2001). 10.1016/S1387-1609(00)01221-4
12. H. J. Shepherd, S. Bonnet, Ph. Guionneau, S. Bedoui, G. Garbarino, W. Nicolazzi, A. Bousseksou, and G. Molnár, Phys. Rev. B 84, 144107 (2011). 10.1103/PhysRevB.84.144107
13. A. Bousseksou, K. Boukheddaden, M. Goiran, C. Conséjo, M.-L. Boillot, and J.-P. Tuchagues, Phys. Rev. B 65, 172412 (2002). 10.1103/PhysRevB.65.172412
14. V. Meded, A. Bagrets, K. Kink, R. Chandrasekar, M. Ruben, and F. Evers, Phys. Rev. B 83, 245415 (2011). 10.1103/PhysRevB.83.245415
15. M. C. Muñoz and J. A. Real, Coord. Chem. Rev. 255, 2068 (2011). 10.1016/j.ccr.2011.02.004
16. J. J. McGarvey and I. Lawthers, J. Chem. Soc. Chem. Commun. 16, 906 (1982). 10.1039/C39820000906
17. S. Decurtins, P. Gütlich, C. P. Köhler, H. Spiering, and A. Hauser, Chem. Phys. Lett. 105, 1 (1984). 10.1016/0009-2614(84)80403-0
18. P. Gütlich, A. Hauser, and H. Spiering, Angew. Chem., Int. Ed. Engl. 33, 2024 (1994). 10.1002/anie.199420241
19. S. Bonhommeau, G. Molnár, A. Galet, A. Zwick, J. A. Real, J. J. McGarvey, and A. Bousseksou, Angew. Chem., Int. Ed. Engl. 44, 4069 (2005). 10.1002/anie.200500717
20. M. Képénékian, B. Le Guennic, and V. Robert, J. Am. Chem. Soc. 131, 11498 (2009). 10.1021/ja9031677
21. M. A. Halcrow, Coord. Chem. Rev. 253, 2493 (2009). 10.1016/j.ccr.2009.07. 009
22. M. B.-L. Cointe, E. Collet, L. Guérin, M. H. Lemée- Cailleau, H. Cailleau, M. Wulff, T. Luty, S. Koshihara, and K. Tanaka, J. Lumin. 112, 235 (2005). 10.1016/j.jlumin.2004.09.062
23. W. Gawelda, V.-T. Pham, M. Benfatto, Y. Zaushitsyn, M. Kaiser, D. Grolimund, S. L. Johnson, R. Abela, A. Hauser, Ch. Bressler, and M. Chergui, Phys. Rev. Lett. 98, 057401 (2007). 10.1103/PhysRevLett.98.057401
24. W. Gawelda, A. Cannizzo, V.-T. Pham, F. van Mourik, Ch. Bressler, and M. Chergui, J. Am. Chem. Soc 129, 8199 (2007). 10.1021/ja070454x
25. I. Krivokapic, C. Enachescu, R. Bronisz, and A. Hauser, Chem. Phys. Lett. 455, 192 (2008). 10.1016/j.cplett.2008.02.088
26. C.-F. Sheu, K. Chen, S.-M. Chen, Y.-S. Wen, G.-H. Lee, J. M. Chen, J.-F. Lee, B.-M. Cheng, H.-S. Sheu, N. Yasuda, Y. Ozawa, K. Toriumi, and Y. Wang, Chem.-Eur. J. 15, 2384 (2009). 10.1002/chem.200802279
27. Ch. Bressler, C. Milne, V.-T. Pham, A. ElNahhas, R. M. van der Veen, W. Gawelda, S. Johnson, P. Beaud, D. Grolimund, M. Kaiser, C. N. Borca, G. Ingold, R. Abela, and M. Chergui, Science 323, 489 (2009). 10.1126/science.1165733
28. A. Cannizzo, C. J. Milne, C. Consani, W. Gawelda, Ch. Bressler, F. van Mourik, and M. Chergui, Coord. Chem. Rev. 254, 2677 (2010). 10.1016/j.ccr.2009. 12.007
29. A. Hauser, Chem. Phys. Lett. 124, 543 (1986). 10.1016/0009-2614(86)85073- 4
30. J. F. Létard, L. Capes, G. Chastanet, N. Moliner, S. Létard, J. A. Real, and O. Kahn, Chem. Phys. Lett. 313, 115 (1999). 10.1016/S0009-2614(99)01036-2
31. J. F. Létard, J. Mater. Chem. 16, 2550 (2006). 10.1039/b603473j
32. B. Djukic, P. K. Poddutoori, P. A. Dube, T. Seda, H. A. Jenkins, and M. T. Lemaire, Inorg. Chem. 48, 6109 (2009). 10.1021/ic9004938
33. S. Wang, M. Ferbinteanu, C. Marinescu, A. Dobrinescu, Q. D. Ling, and W. Huang, Inorg. Chem. 49, 9839 (2010). 10.1021/ic100364v
34. I. Nemec, R. Herchel, R. Boca, Z. Trávnícek, I. Svoboda, H. Fuess, and W. Linert, Dalton Trans. 40, 10090 (2011). 10.1039/c1dt10696a
35. S. Hayami, Y. Komatsu, T. Shimizu, H. Kamihata, and Y. N. Lee, Coord. Chem. Rev. 255, 1981 (2011). 10.1016/j.ccr.2011.05.016
36. T. Fujinami, K. Nishi, R. Kitashima, K. Murakami, N. Matsumoto, S. Iijima, and K. Toriumi, Inorg. Chim. Acta 376, 136 (2011). 10.1016/j.ica.2011. 06.004
37. S. Hayami, Zh. Gu, M. Shiro, Y. Einaga, A. Fujishima, and O. Sato, J. Am. Chem. Soc. 122, 7126 (2000). 10.1021/ja001406e
38. S. Hayami, K. Hiki, T. Kawahara, Y. Maeda, D. Urakami, K. Inoue, M. Ohama, S. Kawata, and O. Sato, Chem.-Eur. J. 15, 3497 (2009). 10.1002/chem.200802395
39. S. Thies, H. Sell, Ch. Schütt, C. Bornholdt, Ch. Näther, F. Tuczek, and R. Herges, J. Am. Chem. Soc. 133, 16243 (2011). 10.1021/ja206812f
40. M. Clemente-León, E. Coronado, M. López-Jordá, C. Desplanches, S. Asthana, H. F. Wang, and J. F. Létard, Chem. Sci. 2, 1121 (2011). 10.1039/c1sc00015b
41. S. Mouri, N. O. Moussa, G. Molnár, J. A. Real, A. B. Gaspar, A. Bousseksou, and K. Tanaka, Chem. Phys. Lett. 456, 215 (2008). 10.1016/j.cplett.2008.03.043
42. J. F. Létard, P. Guionneau, O. Nguyen, J. S. Costa, S. Marcén, G. Chastanet, M. Marchivie, and L. Capes, Chem.-Eur. J. 11, 4582 (2005). 10.1002/chem.200500112
43. V. A. Money, C. Carbonera, J. Elhaïk, M. A. Halcrow, J. A. K. Howard, and J. F. Létard, Chem.-Eur. J. 13, 5503 (2007). 10.1002/chem.200601312
44. M. Marchivie, Ph. Guionneau, J. F. Létard, and D. Chasseau, Acta Cryst. B 59, 479 (2003). 10.1107/S0108768103011200
45. M. Marchivie, Ph. Guionneau, J. F. Létard, and D. Chasseau, Acta Cryst. B 61, 25 (2005). 10.1107/S0108768104029751
46. J.-P. Martin, J. Zarembowitch, A. Dworkin, J. G. Haasnoot, and E. Codjovi, Inorg. Chem. 33, 2617 (1994). 10.1021/ic00090a023
47. J.-P. Martin, J. Zarembowitch, A. Bousseksou, A. Dworkin, J. G. Haasnoot, and F. Varret, Inorg. Chem. 33, 6325 (1994). 10.1021/ic00104a049
48. J. Jeftic, H. Romstedt, and A. Hauser, J. Phys. Chem. Solids 57, 1743 (1996). 10.1016/0022-3697(96)00033-9
49. H. Constant-Machado, J. Linares, F. Varret, J. G. Haasnoot, J.-P. Martin, J. Zarembowitch, A. Dworkin, and A. Bousseksou, J. Phys. I France 6, 1203 (1996). 10.1051/jp1:1996124
50. J. Jeftic and A. Hauser, J. Phys. Chem. B 101, 10262 (1997). 10.1021/jp972083k
51. T. Tayagaki, A. Galet, G. Molnór, M. C. Muñoz, A. Zwick, K. Tanaka, J. A. Real, and A. Bousseksou, J. Phys. Chem. B 109, 14859 (2005). 10.1021/jp0521611
52. C. Baldé, C. Desplanches, A. Wattiaux, Ph. Guionneau, Ph. Gütlich, and J.-F. Létard, Dalton Trans. 20, 2702 (2008). 10.1039/b800248g
53. C. Baldé, C. Desplanches, P. Gütlich, E. Freysz, and J. F. Létard, Inorg. Chim. Acta 361, 3529 (2008). 10.1016/j.ica.2008.03.124
54. C. Baldé, C. Desplanches, O. Nguyen, and J. F. Létard, J. Phys.: Conf. Ser. 148, 012026 (2009). 10.1088/1742-6596/148/1/012026
55. G. Lebedev, S. Pillet, C. Baldé, Ph. Guionneau, C. Desplanches, and J. F. Létard, IOP Conf. Ser.: Sci. Eng. 5, 012025 (2009). 10.1088/1757-899X/5/1/012025
56. J. F. Létard, J. Sanchez-Costa, S. Marcén, C. Carbonera, C. Desplanches, A. Kobayashi, N. Daro, and Ph. Guionneau, J. Phys.: Conf. Ser. 21, 23 (2005). 10.1088/1742-6596/21/1/004
57. C. Carbonera, C. A. Kilner, J. F. Létard, and M. A. Halcrow, Dalton Trans. 1284 (2007). 10.1039/b618480d
58. M. Quesada, F. Prins, E. Bill, H. Kooijman, P. Gamez, O. Roubeau, A. L. Spek, J. G. Haasnoot, and J. Reedijk, Chem.-Eur. J. 14, 8486 (2008). 10.1002/chem.200800990
59. C.-F. Sheu, S. Pillet, Y.-C. Lin, S.-M. Chen, I.-J. Hsu, C. Lecomte, and Y. Wang, Inorg. Chem. 47, 10866 (2008). 10.1021/ic800879c
60. S. Marcén, L. Lecren, L. Capes, H. A. Goodwin, and J. F. Létard, Chem. Phys. Letters 358, 87 (2002). 10.1016/S0009-2614(02)00590-0
61. V. A. Money, J. S. Costa, S. Marcén, G. Chastanet, J. Elhaïk, M. A. Halcrow, J. A. K. Howard, and J. F. Létard, Chem. Phys. Letters 391, 273 (2004). 10.1016/j.cplett.2004.05.020
62. C. Carbonera, J. S. Costa, V. Money, J. Elhaïk, J. A. K. Howard, M. A. Halcrow, and J. F. Létard, Dalton Trans. 25, 3058 (2006). 10.1039/B601366J
63. G. Ganzenmüller, N. Berkaïne, A. Fouqueau, M. E. Casida, and M. Reiher, J. Chem. Phys. 122, 234321 (2005). 10.1063/1.1927081
64. A. Fouqueau, S. Mer, M. E. Casida, L. M. Lawson-Daku, A. Hauser, T. Mineva, and F. Neese, J. Chem. Phys. 120, 9473 (2004). 10.1063/1.1710046
65. L. M. Lawson-Daku, A. Vargas, A. Hauser, A. Fouqueau, and M. E. Casida, ChemPhysChem 6, 1393 (2005). 10.1002/cphc.200400584
66. S. Zein, G. S. Matouzenko, and S. A. Borshch, J. Phys. Chem. A 109, 8568 (2005). 10.1021/jp051958p
67. H. Ando, Y. Nakao, H. Sato, and S. Sakaki, J. Phys. Chem. A 111, 5515 (2007). 10.1021/jp0714163
68. S. Ye and F. Neese, Inorg. Chem. 49, 772 (2010). 10.1021/ic902365a
69. E. M. Zueva, E. R. Ryabikh, and S. A. Borshch, Inorg. Chem. 50, 11143 (2011). 10.1021/ic2016929
70. K. Pierloot and S. Vancoillie, J. Chem. Phys. 125, 124303 (2006). 10.1063/1.2353829
71. K. Pierloot and S. Vancoillie, J. Chem. Phys. 128, 034104 (2008). 10.1063/1.2820786
72. B. Ordejón, C. de Graaf, and C. Sousa, J. Am. Chem. Soc. 130, 13961 (2008). 10.1021/ja801080v
73. N. Suaud, M. L. Bonnet, C. Boilleau, P. Labéguerie, and N. Guihéry, J. Am. Chem. Soc. 131, 715 (2009). 10.1021/ja805626s
74. M. Képénékian, V. Robert, and B. Le Guennic, J. Chem. Phys. 131, 114702 (2009). 10.1063/1.3211020
75. A. Domingo, M. A. Carvajal, and C. de Graaf, Int. J. Quantum Chem. 110, 331 (2010). 10.1002/qua.22105
76. C. de Graaf and C. Sousa, Int. J. Quantum Chem. 111, 3385 (2011). 10.1002/qua.22991
77. A. Hauser, C. Enachescu, M. Lawson Daku, A. Vargas, and N. Amstutz, Coord. Chem. Rev. 250, 1642 (2006). 10.1016/j.ccr.2005.12.006
78. M. B.-L. Cointe, J. Hébert, C. Baldé, N. Moisan, L. Toupet, P. Guionneau, J. F. Létard, E. Freysz, H. Cailleau, and E. Collet, Phys. Rev. B 85, 064114 (2012). 10.1103/PhysRevB.85.064114
79. H. Bolvin, J. Phys. Chem. A 102, 7525 (1998). 10.1021/jp982759r
80. H. Paulsen, H. Winkler, A. X. Trautwein, H. Grünsteudel, V. Rusanov, and H. Toflund, Phys. Rev. B 59, 975 (1999). 10.1103/PhysRevB.59.975
81. J. A. Nasser, S. Topcu, L. Chassagne, A. Bousseksou, T. Guillon, and Y. Alayli, Chem. Phys. Lett. 446, 385 (2007). 10.1016/j.cplett.2007.07.109
82. M. Képénékian, V. Robert, B. Le Guennic, and C. de Graaf, J. Comput. Chem. 30, 2327 (2009).
83. M. Güell, J. M. Luis, M. Solá, and M. Swart, J. Phys. Chem. A 112, 6384 (2008). 10.1021/jp803441m
84. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990). 10.1007/BF01120130
85. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2005). 10.1021/jp031064+
86. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 109, 6575 (2005). 10.1021/jp0581126
87. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980). 10.1016/0301-0104(80)80045-0
88. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
89. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Phys. Chem. 96, 1218 (1992). 10.1021/j100180a072
90. G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. 28, 222 (2003). 10.1016/S0927-0256(03)00109-5
91. K. Pierloot, E. Van Praet, and L. G. Vanquickenborne, J. Phys. Chem. 97, 1220 (1993). 10.1021/j100149a021
92. G. Ghigo, B. O. Roos, and P.-Å. Malmqvist, Chem. Phys. Lett. 396, 142 (2004). 10.1016/j.cplett.2004.08.032