Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules

Journal of Physical Chemistry A

Volumn 109, Issue 51, 2005, Pages 11885-11901

  Aikens, Christine M ^a,b   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMIC ELECTRON CORRELATION EFFECTS; ISOTROPIC INTERACTION PARAMETERS; SELF-CONSISTENT FIELD (SCF);

ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES;

TITANIUM;

LIGAND; TITANIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; MAGNETISM; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRONS; LIGANDS; MAGNETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; THERMODYNAMICS; TITANIUM;

EID: 30344452639     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058191l     Document Type: Article

References (115)

1. Gatteschi, D.; Sessoli, R. J. Magn. Magn. Mater. 2004, 272-276, 1030.
2. Coronado, E.; Forment-Aliaga, A.; Galán-Mascarós, J. R.; Giménez-Saiz, C.; Gómez-García, C. J.; Martinéz-Ferrero, E.; Nuez, A.; Romero, F. M. Solid State Sci. 2003, 5, 917.
3. Magnetism: Molecules to Materials IV; Miller, J. S., Drillon, M., Eds.; WILEY-VCH: Weinheim, Germany, 2003.
4. Miller, J. S.; Epstein, A. J. MRS Bull. 2000, 25, 21.
5. Metal-Organic and Organic Molecular Magnets; Day, P., Underhill, A. E., Eds.; The Royal Society of Chemistry: Cambridge, U.K., 1999.
6. Molecular Magnetism: New Magnetic Materials; Itoh, K., Kinoshita, M., Eds.; Gordon and Breach: Amsterdam, The Netherlands, 2000.
7. Girerd, J.-J.; Journaux, Y. Molecular Magnetism in Bioinorganic Chemistry. In Physical Methods in Bioinorganic Chemistry; Que, L., Jr., Ed.; University Science Books: Sausalito, CA, 2000; p 321.
8. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
9. Heisenberg, W. Z. Physica 1928, 49, 619.
10. Boillot, M.-L.; Journaux, Y.; Bencini, A.; Gatteschi, D.; Kahn, O. Inorg. Chem. 1985, 24, 263.
11. Kramers, H. A. Physica 1934, 1, 182.
12. Anderson, P. W. Phys. Rev. 1950, 79, 350.
13. Nesbet, R. K. Ann. Phys. 1958, 4, 87.
14. Anderson, P. W. Phys. Rev. 1959, 115, 2.
15. Nesbet, R. K. Phys. Rev. 1960, 119, 658.
16. Wachters, A. J. H.; Nieuwpoort, W. C. Crystalfield Splitting and Magnetic Interaction in KNiF3. In Selected Topics in Molecular Physics; Clementi, E., Ed.; Verlag-Chemie: Weinheim, Germany, 1972; p 135.
17. Bleaney, B.; Bowers, K. D. Proc. R. Soc. London, Ser. A 1952, 214, 451.
18. Hay, P. J.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1975, 97, 4884.
19. Kahn, O.; Briat, B. J. Chem. Soc., Faraday Trans. 2 1976, 72, 268.
20. Kahn, O.; Briat, B. J. Chem. Soc., Faraday Trans. 2 1976, 72, 1441.
21. de Loth, P.; Cassoux, P.; Daudey, J. P.; Malrieu, J. P., 1981.
22. Illas, F.; Casanovas, J.; García-Bach, M. A.; Caballol, R.; Castell, O. Phys. Rev. Lett. 1993, 71, 3549.
23. Pierloot, K.; Van Praet, E.; Vanquickenborne, L. G. J. Phys. Chem. 1993, 97, 12220.
24. Casanovas, J.; Illas, F. J. Chem. Phys. 1994, 100, 8257.
25. de Graaf, C.; Illas, F.; Broer, R.; Nieuwpoort, W. C. J. Chem. Phys. 1996, 106, 3287.
26. Sousa, C.; de Jong, W. A.; Broer, R.; Nieuwpoort, W. C. J. Chem. Phys. 1997, 106, 7162.
27. de Graaf, C.; Broer, R.; Nieuwpoort, W. C. Chem. Phys. Lett. 1997, 271, 372.
28. Moedl, M.; Povill, A.; Rubio, J.; Illas, F. J. Phys. Chem. A 1997, 101, 1526.
29. Webb, S. P.; Gordon, M. S. J. Am. Chem. Soc. 1998, 120, 3846.
30. Webb, S. P.; Gordon, M. S. J. Chem. Phys. 1998, 109, 919.
31. de Graaf, C.; de P. R. Moreira, I.; Illas, F.; Martin, R. L. Phys. Rev. B 1999, 60, 3457.
32. Suaud, N.; Bolvin, H.; Daudey, J. P. Inorg. Chem. 1999, 38, 6089.
33. de Graaf, C.; Sousa, C.; de P. R. Moreira, I.; Illas, F. J. Phys. Chem. A 2001, 105, 11371.
34. Aikens, C. M.; Gordon, M. S. J. Phys. Chem. A 2003, 107, 104.
35. Taratiel, D.; Cabrero, J.; de Graaf, C.; Caballol, R. Polyhedron 2003, 22, 2409.
36. Herebian, D.; Wieghardt, K. E.; Neese, F. J. Am. Chem. Soc. 2003, 125, 10997.
37. de Graaf, C.; Hozoi, L.; Broer, R. J. Chem. Phys. 2004, 120, 961.
38. Wang, B.; Chen, Z. Chem. Phys. Lett. 2004, 387, 395.
39. Muñoz, D.; de Graaf, C.; Illas, F. J. Comput. Chem. 2004, 25, 1234.
40. Paulovic, J.; Cimpoesu, F.; Ferbinteanu, M.; Hirao, K. J. Am. Chem. Soc. 2004, 126, 3321.
41. Illas, F.; de P. R. Moreira, I.; de Graaf, C.; Barone, V. Theor. Chem. Acc. 2000, 104, 265.
42. Bodner, A.; Jeske, P.; Weyhermueller, T.; Wieghardt, K. E.; Dubler, E.; Schmalle, H.; Nuber, B. Inorg. Chem. 1992, 31, 3737.
43. Jeske, P.; Wieghardt, K. E.; Nuber, B. Inorg. Chem. 1994, 33, 47.
44. Lukens, W. W., Jr.: Andersen, R. A. Inorg. Chem. 1995, 34, 3440.
45. Kempe, R.; Spannenberg, A.; Penlecke, N.; Rosenthal, U. Z. Kristallogr. 1998, 213, 423.
46. Carr, S. G.; Boyd, P. D. W.; Smith, T. D. J. Chem. Soc., Dalton Trans. 1972, 1491.
47. Cookson, D. J.; Smith, T. D.; Pilbrow, J. R. J. Chem. Soc., Dalton Trans. 1974, 1396.
48. Fieselmann, B. F.; Hendrickson, D. N.; Stucky, G. D. Inorg. Chem. 1978, 17, 1841.
49. Fieselmann, B. F.; Stucky, G. D. Inorg. Chem. 1978, 17, 2074.
50. Fieselmann, B. F.; Hendrickson, D. N.; Stucky, G. D. Inorg. Chem. 1978, 17, 2078.
51. Francesconi, L. C.; Corbin, D. R.; Hendrickson, D. N.; Stucky, G. D. Inorg. Chem. 1979, 18, 3074.
52. Fachinetti, G.; Biran, C.; Floriani, C.; Villa, A. C.; Guastini, C. J. Chem. Soc., Dalton Trans. 1979, 5.
53. Corbin, D. R.; Atwood, J. L.; Stucky, G. D. Inorg. Chem. 1986, 25, 98.
54. Harris, H. A.; Rae, A. D.; Dahl, L. F. J Am. Chem. Soc. 1987, 109, 4739.
55. Harris, H. A.; Kanis, D. R.; Dahl, L. F. J. Am. Chem. Soc. 1991, 113, 8602.
56. Rosenthal, U.; Goerls, H. J. Organomet. Chem. 1992, 439, C36.
57. Cotton, F. A.; Dikarev, E. V.; Murillo, C. A.; Petrukhina, M. A. Inorg. Chim. Acta 2002, 332, 41.
58. Briat, B.; Kahn, O.; Morgenstern-Badarau, I.; Rivoal, J. C. Inorg. Chem. 1981, 20, 4193.
59. Chen, L.; Cotton, F. A.; Dunbar, K. R.; Feng, X.; Heintz, R. A.; Uzelmeir, C. Inorg. Chem. 1996, 35, 7358.
60. Bercaw, J. E.; Brintzinger, H. H. J. Am. Chem. Soc. 1969, 91, 7301.
61. Brintzinger, H. H.; Bercaw, J. E. J. Am. Chem. Soc. 1970, 92, 6182.
62. Xin, S.; Harrod, J. F.; Samuel, E. J. Am. Chem. Soc. 1994, 116, 11562.
63. Martin, R. L.; Winter, G. J. Chem. Soc. 1965, 4709.
64. Canty, A. J.; Coutts, R. S. P.; Wailes, P. C. Aust. J. Chem. 1968, 21, 807.
65. Coutts, R. S. P.; Wailes, P. C.; Martin, R. L. J. Organomet. Chem. 1973, 47, 375.
66. Jungst, R.; Sekutowski, D.; Davis, J.; Luly, M.; Stucky, G. Inorg. Chem. 1977, 16, 1645.
67. Olthof, G. J. J. Organomet. Chem. 1977, 128, 367.
68. Perevalova, E. G.; Urazowski, I. F.; Lemenovskii, D. A.; Slovokhotov, Y. L.; Struchkov, Y. T. J. Organomet, Chem. 1985, 289, 319.
69. Hill, J. E.; Nash, J. M.; Fanwick, P. E.; Rothwell, I. P. Polyhedron 1990, 9, 1617.
70. Sobota, P.; Ejfler, J.; Utko, J.; Lis, T. J. Organomet. Chem. 1991, 410, 149.
71. Cotton, F. A.; Wojtczak, W. A. Gazz. Chim. Ital. 1993, 123, 499.
72. Yu, P.; Murphy, E. F.; Roesky, H. W.; Lubini, P.; Schmidt, H.-G.; Noltemeyer, M. Organometallics 1997, 16, 313.
73. Hao, S.; Feghali, K.; Gambarotta, S. Inorg. Chem. 1997, 36, 1745.
74. Smith, S. B.; Stephan, D. W. In Comprehensive Coordination Chemistry II; McCleverty, J. A., Meyer, T. J., Eds.; Elsevier: Oxford, U.K., 2004; Vol. 4, p 31.
75. Lappert, M. F.; Sanger, A. R. J. Chem. Soc. A 1971, 874.
76. Lappert, M. F.; Sanger, A. R. J. Chem. Soc. A 1971, 1314.
77. Armor, J. N. Inorg. Chem. 1978, 17, 203.
78. Vroegop, C. T.; Teuben, J. H.; van Bolhuis, F.; van der Linden, J. G. M. J. Chem. Soc. Chem. Commun. 1983, 550.
79. Guggenberger, L. J.; Tebbe, F. N. J. Am. Chem. Soc. 1976, 98, 4137.
80. Samuel, E.; Harrod, J. F.; Gourier, D.; Dromzee, Y.; Robert, F.; Jeannin, Y. Inorg. Chem. 1992, 31, 3252.
81. Dick, D. G.; Stephan, D. W. Can. J. Chem. 1991, 69, 1146.
82. Heneken, G.; Weiss, E. Chem. Ber. 1973, 106, 1747.
83. Thewalt, U.; Schinnerling, P. J. Organomet. Chem. 1991, 418, 191.
84. Fink, K.; Fink, R.; Staemmler, V. Inorg. Chem. 1994, 33, 6219.
85. Kolczewski, C.; Fink, K.; Staemmler, V. Int. J. Quantum Chem. 2000, 76, 137.
86. Ren, Q.; Chen, Z.; Ren, J.; Wei, H.; Feng, W.; Zhang, L. J. Phys. Chem. A 2002, 106, 6161.
87. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
88. Hood, D. M.; Pitzer, R. M.; Schaefer, H. F., III. J. Chem. Phys. 1979, 71, 705.
89. Rappe, A. K.; Smedley, T. A.; Goddard, W. A., III. J. Phys. Chem. 1981, 85, 2607.
90. Dunning, T. H.; Hay, P. J. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; p 1.
91. Dunning, T. H. J. Chem. Phys. 1971, 55, 716.
92. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
93. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Gordon, M. S.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
94. Gordon, M. S.; Schmidt, M. W. J. Mol Struct. (THEOCHEM), in press.
95. Webb, S. P.; Gordon, M. S. J. Am. Chem. Soc. 1995, 117, 7197.
96. Glezakou, V.-A.; Gordon, M. S. J. Phys. Chem. A 1997, 101, 8714.
97. Hirao, K. Chem. Phys. Lett. 1992, 190, 374.
98. Hirao, K. Chem. Phys. Lett. 1992, 196, 397.
99. Hirao, K. Int. J. Quantum Chem. 1992, S26, 517.
100. Hirao, K. Chem. Phys. Lett. 1993, 201, 59.
101. Sunberg, K. R.; Ruedenberg, K. MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals. In Quantum Science; Calais, J.-L., Goscinski, O., Linderberg, J., Öhrn, Y., Eds.; Plenum: New York, 1976; p 505.
102. Cheung, L. M.; Sunberg, K. R.; Ruedenberg, K. J. Quantum Chem. 1979, 16, 1103.
103. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 41.
104. Roos, B. O.; Taylor, P.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157.
105. Fedorov, D. G.; Finley, J. P. Phys. Rev. A 2001, 64, 042502.
106. Koseki, S.; Gordon, M. S.; Schmidt, M. W.; Matsunaga, N. J. Phys. Chem. 1995, 99, 12764.
107. Fedorov, D. G.; Gordon, M. S. J. Chem. Phys. 2000, 112, 5611.
108. Bode, B. M.; Gordon, M. S. J. Mol. Graphics Modell. 1998, 16, 133.
109. Comarmond, J.; Plumere, P.; Lehn, J. M.; Agnus, Y.; Louis, R.; Weiss, R. ; Kahn, O. J. Am. Chem. Soc. 1982, 104, 6330.
110. Sikorav, S.; Bkouche-Waksman, I.; Kahn, O. Inorg. Chem. 1984, 23, 490.
111. Sharpe, A. G. In Comprehensive Coordination Chemistry; Witkinson, G., Ed.; Pergamon Press: Oxford, U.K., 1987; Vol. 2, p 7.
112. Schönherr, T. Inorg. Chem. 1986, 25, 171.
113. Vrieze, K.; Van Koten, G. In Comprehensive Coordination Chemistry; Wilkinson, G., Ed.; Pergamon Press: Oxford, U.K., 1987; Vol. 2, p 189.
114. Crawford, V. M.; Richardson, H. W.; Wasson, J. R.; Hodgson, D. J.; Hatfield, W. E. Inorg. Chem. 1976, 15, 3175.
115. Bauschlicher, C. W. J. Chem. Phys. 1980, 72, 880.