DFT computational design of a ligand-driven light-induced mechanism for spin-state switching

European Journal of Inorganic Chemistry

Volumn , Issue 24, 2013, Pages 4203-4219

  Starikova, Alyona A ^a   Minyaev, Ruslan M ^a   Starikov, Andrey G ^b   Minkin, Vladimir I ^a  

^a SOUTHERN FEDERAL UNIVERSITY   (Russian Federation)

^b SOUTHERN SCIENTIFIC CENTER   (Russian Federation)

Author keywords

Chromenes; Density functional calculations; Photochromism; Spin crossover

Indexed keywords

CHELATION; COBALT COMPOUNDS; COPPER COMPOUNDS; DESIGN FOR TESTABILITY; GROUND STATE; INDIUM COMPOUNDS; IONS; ISOMERS; LIGANDS; METAL COMPLEXES; NICKEL COMPOUNDS; PHOTOCHROMISM; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

B3LYP/6-311++G; CHROMENES; CLOSED FORM; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATION; FUNCTIONALIZED; LIGHT-INDUCED; PHOTOCHROMICS; SPIN CROSSOVERS; SPIN-STATE SWITCHING;

DENSITY FUNCTIONAL THEORY;

EID: 84882291362     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.201300264     Document Type: Article

References (72)

1. O. Kahn, Molecular Magnetism, VCH, New York, NY, 1993, p. 380.
2. J. S. Miller, K. S. Min, Angew. Chem. 2009, 121, 268; Angew. Chem. Int. Ed. 2009, 48, 262-272.
3. V. I. Minkin, Russ. Chem. Bull. 2008, 57, 687-717.
4. O. Sato, J. Tao, E.-J. Zhang, Angew. Chem. 2007, 119, 2200; Angew. Chem. Int. Ed. 2007, 46, 2152-2187.
5. P. Gütlich, H. A. Goodwin (Eds.), Topics in Current Chemistry, vol. 233-235: Spin Crossover in Transition Metal Compounds I-III, Springer-Verlag, Berlin, 2004.
6. S. Decurtins, P. Gütlich, C. P. Köhler, H. Spiering, A. Hauser, Chem. Phys. Lett. 1984, 105, 1-4.
7. C.-C. Wu, J. Jung, P. K. Gantzel, P. Gütlich, D. N. Hendrickson, Inorg. Chem. 1997, 36, 5339-5347.
8. G. N. L. Jameson, F. Werner, M. Bartel, A. Absmeier, M. Reissner, J. A. Kitchen, S. Brooker, A. Caneschi, C. Carbonera, J.-F. Létard, W. Linert, Eur. J. Inorg. Chem. 2009, 26, 3948-3959.
9. T. M. Ross, B. Moubaraki, D. R. Turner, G. J. Halder, G. Chastanet, S. M. Neville, J. D. Cashion, J.-F. Létard, S. R. Batten, K. S. Murray, Eur. J. Inorg. Chem. 2011, 9, 1395-1417.
10. R. M. Buchanan, C. G. Pierpont, J. Am. Chem. Soc. 1980, 102, 4951-4957.
11. C. Roux, J. Zarembowitch, B. Gallois, T. Granier, R. Claude, Inorg. Chem. 1994, 33, 2273-2279.
12. S. Venkataramani, U. Jana, M. Dommaschk, F. D. Sönnichsen, F. Tuczek, R. Herges, Science 2011, 331, 445-448.
13. S. Thies, H. Sell, C. Schütt, C. Bornholdt, C. Näther, F. Tuczek, R. Herges, J. Am. Chem. Soc. 2011, 133, 16243-16250.
14. S. Thies, H. Sell, C. Bornholdt, C. Schütt, F. Köhler, F. Tuczek, R. Herges, Chem. Eur. J. 2012, 18, 16358-16368.
15. M. M. Paquette, B. O. Patrick, N. L. Frank, J. Am. Chem. Soc. 2011, 133, 10081-10093.
16. Y. Hasegawa, S. Kume, H. Nishihara, Dalton Trans. 2009, 280-284.
17. A. Bannwarth, S. O. Schmidt, G. Peters, F. D. Sönnichsen, W. Thimm, R. Herges, F. Tuczek, Eur. J. Inorg. Chem. 2012, 16, 2776-2783.
18. B. L. Feringa, W. R. Browne, Molecular Switches, Wiley-VCH, Weinheim, Germany, 2011, vol. 1-2, p. 824.
19. S. Kawata, Y. Kawata, Chem. Rev. 2000, 100, 1777-1788.
20. A. S. Dvornikov, E. P. Walker, P. Rentzepis, J. Phys. Chem. A 2009, 113, 13633-13644.
21. G. Mayer, A. Heckel, Angew. Chem. 2006, 118, 5020; Angew. Chem. Int. Ed. 2006, 45, 4900-4921.
22. A. Nayak, H. Liu, G. Belfort, Angew. Chem. 2006, 118, 4200; Angew. Chem. Int. Ed. 2006, 45, 4094-4098.
23. B. Valeur, I. Leray, Coord. Chem. Rev. 2000, 205, 3-40.
24. E. R. Kay, D. A. Leigh, F. Zerbetto, Angew. Chem. Int. Ed. 2006, 46, 72-191.
25. V. Balzani, A. Credi, M. Venturi, Molecular Devices and Machines, 2nd ed., Wiley-VCH, Weinheim, Germany, 2008, p. 588.
26. R. H. Holm, G. W. Everett, A. Chakrvorty, Prog. Inorg. Chem. 1966, 7, 83-214.
27. A. D. Garnovskii, A. L. Nivorozhkin, V. I. Minkin, Coord. Chem. Rev. 1993, 126, 1-69.
28. V. I. Minkin, L. E. Nivorozhkin, M. S. Korobov, Russ. Chem. Rev. 1994, 63, 289-311.
29. H. Toftlund, A. L. Nivorozhkin, A. La Cour, B. Adhikhary, K. S. Murray, G. D. Fallon, L. E. Nivorozhkin, Inorg. Chim. Acta 1995, 228, 237-241.
30. A. G. Starikov, R. M. Minyaev, V. I. Minkin, Chem. Phys. Lett. 2008, 459, 27-32.
31. A. G. Starikov, R. M. Minyaev, V. I. Minkin, THEOCHEM 2009, 895, 138-141.
32. A. G. Starikov, R. M. Minyaev, V. I. Minkin, Mendeleev Commun. 2009, 19, 64-66.
33. A. G. Starikov, Russ. J. Gen. Chem. 2009, 79, 2792-2806.
34. M. P. Marshak, M. B. Chambers, D. G. Nocera, Inorg. Chem. 2012, 51, 11190-11197.
35. G. A. Abakumov, V. A. Gamov, V. I. Nevodchikov, V. K. Cherkasov, Dokl. Akad. Nauk SSSR 1989, 304, 107-111.
36. J. Rall, M. Wanner, M. Albrecht, F. M. Hornung, W. Kaim, Chem. Eur. J. 1999, 5, 2802-2809.
37. G. Speier, Z. Tyeklár, P. Toth, E. Speier, S. Tisza, A. Rochenbauer, A. M. Whalen, N. Alkire, C. G. Pierpont, Inorg. Chem. 2001, 40, 5653-5659.
38. J. P. Phillips, A. Mueller, F. Przystal, J. Am. Chem. Soc. 1965, 87, 4020-4020.
39. V. A. Bren, Russ. Chem. Rev. 2001, 70, 1017-1036.
40. V. I. Minkin, Chem. Rev. 2004, 104, 2751-2776.
41. S. V. Paramonov, V. Lokshin, O. A. Fedorova, J. Photochem. Photobiol. C: Photochem. Rev. 2011, 12, 209-236.
42. V. I. Minkin, in: Molecular Switches (Eds.:, B. L. Feringa, W. R. Browne,), Wiley-VCH, 2011, vol. 1, chapter 2, p. 37-80.
43. J. D. Winkler, C. M. Bowen, V. Michelet, J. Am. Chem. Soc. 1998, 120, 3237-3242.
44. C. J. Roxburgh, P. G. Sammes, A. Abdullah, Eur. J. Inorg. Chem. 2008, 31, 4951-4960.
45. A. V. Chernyshev, A. V. Metelitsa, E. B. Gaeva, N. A. Voloshin, G. S. Borodkin, V. I. Minkin, J. Phys. Org. Chem. 2007, 20, 908-916.
46. A. V. Chernyshev, N. A. Voloshin, I. M. Raskita, A. V. Metelitsa, V. I. Minkin, J. Photochem. Photobiol. A: Chem. 2006, 184, 289-297.
47. A. V. Chernyshev, I. V. Dorogan, N. A. Voloshin, A. V. Metelitsa, V. I. Minkin, Russ. Chem. Bull. 2011, 60, 456-464.
48. M. Zakharova, C. Coudret, V. Pimienta, J. C. Micheau, S. Delbaere, G. Vermeersch, A. V. Metelitsa, N. Voloshin, V. I. Minkin, Photochem. Photobiol. Sci. 2010, 9, 199-207.
49. B. G. Jeliazkova, S. Minkovska, T. Deligeorgiev, J. Photochem. Photobiol. A: Chem. 2005, 171, 153-160.
50. N. A. Voloshin, A. V. Chernyshev, A. V. Metelitsa, E. B. Gaeva, V. I. Minkin, Russ. Chem. Bull. 2011, 60, 1921-1926.
51. B. Champagne, A. Plaquet, J.-L. Pozzo, V. Rodriguez, F. Castet, J. Am. Chem. Soc. 2012, 134, 8101-8103.
52. S. Minkovska, M. Fedieva, B. Jeliazkova, T. Deligeorgiev, Polyhedron 2004, 23, 3147-3153.
53. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, revision E.01, Gaussian, Inc., Wallingford CT, 2004.
54. M. Reiher, O. Salomon, B. A. Hess, Theor. Chem. Acc. 2001, 107, 48-55.
55. D. Sato, Y. Shiota, G. Juhász, K. Yoshizawa, J. Phys. Chem. A 2010, 114, 12928-12935.
56. H. Paulsen, V. Schünemann, J. A. Wolny, Eur. J. Inorg. Chem. 2013, 5-6, 628-641.
57. V. I. Minkin, A. A. Starikova, R. M. Minyaev, Dalton Trans. 2013, 42, 1726-1734.
58. J. N. Harvey, M. Aschi, H. Schwarz, W. Koch, Theor. Chem. Acc. 1998, 99, 95-99.
59. V. V. Koval, A. G. Starikov, R. M. Minyaev, V. I. Minkin, Dokl. Chem. 2010, 435, 319-323.
60. R. S. Becker, J. Michl, J. Am. Chem. Soc. 1966, 88, 5931-5933.
61. B. Van Gemert, in: Organic Photochromic and Thermochromic Compounds (Eds.:, J. C. Crano, R. Guglielmetti), Plenum Press, New York, 1999, vol. 1, p. 111-140.
62. Y. Kodama, T. Nakabayashi, K. Segawa, E. Hattori, M. Sakuragi, N. Nishi, H. Sakuragi, J. Phys. Chem. A 2000, 104, 11478-11485.
63. J. Hobley, V. Malatesta, K. Hatanaka, S. Kajimoto, S. L. Williams, H. Fukumura, Phys. Chem. Chem. Phys. 2002, 4, 180-184.
64. J. N. Moorthy, A. L. Koner, S. Samanta, A. Roy, W. M. Nau, Chem. Eur. J. 2009, 15, 4289-4300.
65. V. A. Pichko, B. Ya. Simkin, V. I. Minkin, J. Org. Chem. 1992, 57, 7087-7092.
66. M. Frigoli, F. Maurel, J. Berthet, S. Delbaere, J. Marrot, M. M. Oliveira, Org. Lett. 2012, 14, 4150-4153.
67. J. C. Crano, R. J. Guglielmetti (Eds.), Organic Photochromic and Thermochromic Compounds, vol. 1: Main Photochromic Families, Springer, 1999, p. 400.
68. A. K. Bauri, S. Foro, H.-J. Lindner, S. K. Nayak, Sect. E Struct. Rep. Online 2006, 62, o1340-o1341.
69. V. I. Minkin, A. G. Starikov, R. M. Minyaev, A. A. Starikova, Theor. Exp. Chem. 2011, 46, 363-370.
70. M. Natali, S. Giordani, Org. Biomol. Chem. 2012, 10, 1162-1171.
71. A. Friedrich, E. Uhlemann, F. Weller, Z. Anorg. Allg. Chem. 1992, 615, 39-42.
72. Y.-M. Pu, Y.-Y. Ku, T. Grieme, R. Henry, A. V. Bhatia, Tetrahedron Lett. 2006, 47, 149-153.