A theoretical study of the 3d-M(smif)2 complexes: Structure, magnetism, and oxidation states

ChemPhysChem

Volumn 12, Issue 17, 2011, Pages 3236-3244

  Hachmann, Johannes ^a,b   Frazier, Brenda A ^a   Wolczanski, Peter T ^a   Chan, Garnet Kin Lic ^a  

^a Cornell University ^*  (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

complexes; computational chemistry; electronic structure; magnetism; oxidation states

Indexed keywords

COMPUTATIONAL CHEMISTRY; ELECTRONIC STRUCTURE; LIGANDS; MAGNETISM; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

COMPLEX POTENTIALS; COMPLEXES; ELECTRON CONFIGURATION; ELECTRONIC CONFIGURATION; NON-INNOCENT LIGANDS; OXIDATION STATE; STATIONARY POINTS; THEORETICAL INVESTIGATIONS;

OXIDATION;

EID: 82955229604     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100286     Document Type: Article

References (108)

1. B. A. Frazier, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, J. Am. Chem. Soc. 2009, 131, 3428.
2. B. A. Frazier, E. B. Lobkovsky, P. T. Wolczanski, S. Doucette, S. Mossin, K. Meyer, S. DeBeer, T. R. Cundari, J. Hachmann, G. K.-L. Chan, unpublished results.
3. R. Janes, E. Moore, Metal-Ligand Bonding, Royal Society of Chemistry, Cambridge, 2004.
4. M. Gerloch, Transition Metal Chemistry-the Valence Shell in d-Block Chemistry, VCH, Weinheim, 1994.
5. I. B. Bersuker, Electronic Structure and Properties of Transition Metal Compounds: Introduction to the Theory, 2nd ed., Wiley, Hoboken, 2010.
6. T. R. Cundari, Computational Organometallic Chemistry, Marcel Dekker, New York, 2001.
7. F. Neese, Coord. Chem. Rev. 2009, 253, 526.
8. A. Bencini, Inorg. Chim. Acta 2008, 361, 3820.
9. M. Westerhausen, A. N. Kneifel, Inorg. Chem. Commun. 2004, 7, 763.
10. H. Paulsen, L. Duelund, H. Winkler, H. Toftlund, A. X. Trautwein, Inorg. Chem. 2001, 40, 2201.
11. "Density Functional Theory Calculations for Spin Crossover Complexes": H. Paulsen, A. X. Trautwein, in Spin Crossover in Transition Metal Compounds III (Eds.:, P. Gütlich, H. A. Goodwin,), Springer, Heidelberg, 2004, pp. 197-219.
12. K. P. Butin, E. K. Beloglazkina, N. V. Zyk, Russ. Chem. Rev. 2005, 74, 531.
13. K. Ray, T. Petrenko, K. Wieghardt, F. Neese, Dalton Trans. 2007, 1552.
14. R. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (International Series of Monographs on Chemistry, No 16), Oxford University Press, New York, 1989.
15. W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed., Wiley-VCH, Weinheim, 2001.
16. "The accuracy of quantum chemical methods for the calculation of transition metal compounds":, M. Diedenhofen, T. Wagener, G. Frenking, in Computational Organometallic Chemistry (Ed.:, T. R. Cundari,), Marcel Dekker, New York, 2001, pp. 69-122.
17. S. Kokatam, K. Ray, J. Pap, E. Bill, W. E. Geiger, R. J. LeSuer, P. H. Rieger, T. Weyhermüller, F. Neese, K. Wieghardt, Inorg. Chem. 2007, 46, 1100.
18. K. Ray, S. DeBeer George, E. I. Solomon, K. Wieghardt, F. Neese, Chem. Eur. J. 2007, 13, 2783.
19. K. Ray, A. Begum, T. Weyhermüller, S. Piligkos, J. van Slageren, F. Neese, K. Wieghardt, J. Am. Chem. Soc. 2005, 127, 4403.
20. K. Ray, T. Weyhermüller, F. Neese, K. Wieghardt, Inorg. Chem. 2005, 44, 5345.
21. X. Sun, H. Chun, K. Hildenbrand, E. Bothe, T. Weyhermüller, F. Neese, K. Wieghardt, Inorg. Chem. 2002, 41, 4295.
22. E. Bill, E. Bothe, P. Chaudhuri, K. Chlopek, D. Herebian, S. Kokatam, K. Ray, T. Weyhermüller, F. Neese, K. Wieghardt, Chem. Eur. J. 2005, 11, 204.
23. "Nondynamic correlation effects in transition metal coordination compounds":, K. Pierloot, in Computational Organometallic Chemistry (Ed.:, T. R. Cundari,), Marcel Dekker, New York, 2001, pp. 123-158.
24. L. Noodleman, J. Chem. Phys. 1981, 74, 5737.
25. G. Jonkers, C. A. de Lange, L. Noodleman, E. J. Baerends, Mol. Phys. 1982, 46, 609.
26. L. Noodleman, E. R. Davidson, Chem. Phys. 1986, 109, 131.
27. "Geometry optimizations on potential energy surfaces":, H. B. Schlegel, in Modern Electronic Structure Theory (Ed.:, D. R. Yarkony,), World Scientific, Singapore, 1995, pp. 459-500.
28. "DFT computation of relative spin-state energetics of transition metal compounds":, J. N. Harvey, in Principles and Applications of Densitiy Functional Theory in Inorganic Chemistry I (Eds.:, N. Kaltsoyannis, J. E. McGrady,), Springer, Heidelberg, 2004, pp. 151-184.
29. S. Zein, S. A. Borshch, P. Fleurat-Lessard, M. E. Casida, H. Chermette, J. Chem. Phys. 2007, 126, 014105.
30. A. Fouqueau, S. Mer, M. E. Casida, L. M. Lawson Daku, A. Hauser, T. Mineva, F. Neese, J. Chem. Phys. 2004, 120, 9473.
31. R. J. Deeth, N. Fey, J. Comput. Chem. 2004, 25, 1840.
32. M. Reiher, O. Salomon, B. A. Hess, Theor. Chem. Acc. 2001, 107, 48.
33. M. Reiher, Inorg. Chem. 2002, 41, 6928.
34. M. Bühl, H. Kabrede, J. Chem. Theory Comput. 2006, 2, 1282.
35. M. P. Waller, H. Braun, N. Hojdis, M. Bühl, J. Chem. Theory Comput. 2007, 3, 2234.
36. M. Bühl, C. Reimann, D. A. Pantazis, T. Bredow, F. Neese, J. Chem. Theory Comput. 2008, 4, 1449.
37. "Some observations and case studies on basis set convergence in density functional theory":, J. M. L. Martin, in Density Functional Theory-A Bridge between Chemistry and Physics (Eds.:, P. Geerlings, F. De Proft, W. Langenaeker,), VUB University Press, Brussels, 1999, pp. 111-130.
38. J. B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian Inc., Pittsburgh, 1996.
39. R. Hoffmann, Am. Sci. 2001, 89, 311.
40. L. Pauling, J. Chem. Soc. 1948, 1461.
41. L. Pauling, The Nature of the Chemical Bond and the Structure of Molecules and Crystals-An Introduction to Modern Structural Chemistry, 3rd ed., Cornell University Press, Ithaca, 1960.
42. T. M. Dunn, J. Chem. Soc. 1959, 623.
43. E. A. Carter, W. A. Goddard III, J. Am. Chem. Soc. 1986, 108, 2180.
44. J. P. Snyder, Angew. Chem. 1995, 107, 112
45. Angew. Chem. Int. Ed. Engl. 1995, 34, 80.
46. M. Kaupp, H. G. von Schnering, Angew. Chem. 1995, 107, 1076
47. Angew. Chem. Int. Ed. Engl. 1995, 34, 986.
48. J. P. Snyder, Angew. Chem. 1995, 107, 1076
49. Angew. Chem. Int. Ed. Engl. 1995, 34, 986.
50. G. Aullõn, S. Alvarez, Theor. Chem. Acc. 2009, 123, 67.
51. R. Bianchi, G. Gervasio, D. Marabello, C. R. Chim. 2005, 8, 1392.
52. R. Resta, Nature 2008, 453, 735.
53. H. Raebiger, S. Lany, A. Zunger, Nature 2008, 453, 763.
54. A. D. McNaught, A. Wilkinson, IUPAC Compendium of Chemical Terminology (the "Gold Book"), 2nd ed., Blackwell, Oxford, 1997.
55. J. B. Pendry, C. H. Hodges, J. Phys. C 1984, 17, 1269.
56. C. K. Jørgensen, Oxidation Numbers and Oxidation States, Springer, Berlin, 1969.
57. S. Riedel, M. Kaupp, Coord. Chem. Rev. 2009, 253, 606.
58. "Density-functional theory concepts and techniques for studying molecular charge distributions and related properties":, P. Geerlings, F. De Proft, J. M. L. Martin, in Recent Developments and Applications of Modern Density Functional Theory, Vol. 4 of Theoretical and Computational Chemistry (Ed.:, J. M. Seminario,), Elsevier, Amsterdam, 1996, pp. 773-810.
59. A. E. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys. 1985, 83, 735.
60. J. Cioslowski, J. Am. Chem. Soc. 1989, 111, 8333.
61. R. F. W. Bader, Acc. Chem. Res. 1985, 18, 9.
62. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (International Series of Monographs on Chemistry, No. 22), Clarendon Press, Oxford, 1990.
63. P. L. A. Popelier, Atoms in Molecules: An Introduction, Prentice Hall, Harlow, 2000.
64. F. Cortés-Guzmán, R. F. W. Bader, Coord. Chem. Rev. 2005, 249, 633.
65. R. F. W. Bader, Coord. Chem. Rev. 2005, 249, 3198. Erratum to ref. [61].
66. "MO Description of Transition Metal Complexes by DFT and INDO/S":, S. I. Gorelsky, in Comprehensive Coordination Chemistry II (Eds.:, J. A. McCleverty, T. J. Meyer,), Pergamon, Oxford, 2003, pp. 651-660.
67. P. M. Kozlowski, P. Pulay, Theor. Chem. Acc. 1998, 100, 12.
68. F. Neese, J. Phys. Chem. Solids 2004, 65, 781.
69. W. England, L. S. Salmon, K. Ruedenberg, Top. Curr. Chem. 1971, 23, 31.
70. D. S. Marynick, C. M. Kirkpatrick, J. Phys. Chem. 1983, 87, 3273.
71. N. Suaud, G. M. Pastor, S. Evangelisti, D. Maynau, Chem. Phys. Lett. 2003, 378, 503.
72. F. Weinhold, C. R. Landis, Chem. Educ. Res. Pract. Eur. 2001, 2, 91.
73. C. Kollmar, O. Kahn, Acc. Chem. Res. 1993, 26, 259.
74. M. G. Cory, M. C. Zerner, Chem. Rev. 1991, 91, 813.
75. Gaussian 03 (Revision E.01), 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, Inc., Wallingford, CT, 2004.
76. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
77. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
78. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200.
79. J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
80. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
81. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
82. J. P. Perdew, M. Ernzerhof, K. Burke, J. Chem. Phys. 1996, 105, 9982.
83. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1997, 78, 1396.
84. J. P. Perdew, J. Tao, V. N. Staroverov, G. E. Scuseria, J. Chem. Phys. 2004, 120, 6898.
85. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158.
86. W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257.
87. V. A. Rassolov, J. A. Pople, M. A. Ratner, T. L. Windus, J. Chem. Phys. 1998, 109, 1223.
88. P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
89. T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007.
90. N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 2005, 123, 064107.
91. M. Douglas, N. M. Kroll, Ann. Phys. 1974, 82, 89.
92. B. A. Hess, Phys. Rev. A 1985, 32, 756.
93. B. A. Hess, Phys. Rev. A 1986, 33, 3742.
94. G. Jansen, B. A. Hess, Phys. Rev. A 1989, 39, 6016.
95. W. A. de Jong, R. J. Harrison, D. A. Dixon, J. Chem. Phys. 2001, 114, 48.
96. M. Barysz, A. J. Sadlej, J. Mol. Struct. THEOCHEM 2001, 573, 181.
97. V. I. Lebedev, Russ. Acad. Sci. Dokl. Math. 1992, 45, 587.
98. G. B. Bacskay, Chem. Phys. 1981, 61, 385.
99. G. B. Bacskay, Chem. Phys. 1982, 65, 383.
100. R. Seeger, J. A. Pople, J. Chem. Phys. 1977, 66, 3045.
101. R. Bauernschmitt, R. Ahlrichs, J. Chem. Phys. 1996, 104, 9047.
102. P. Csaszar, P. Pulay, J. Mol. Struct. THEOCHEM 1984, 114, 31.
103. O. Farkas, H. B. Schlegel, J. Chem. Phys. 1999, 111, 10806.
104. G. Henkelman, A. Arnaldsson, H. Jõnsson, Comput. Mater. Sci. 2006, 36, 354.
105. E. Sanville, S. D. Kenny, R. Smith, G. Henkelman, J. Comput. Chem. 2007, 28, 899.
106. W. Tang, E. Sanville, G. Henkelman, J. Phys. Condens. Matter 2009, 21, 084204.
107. N. H. Damrauer, T. R. Boussie, M. Devenney, J. K. McCusker, J. Am. Chem. Soc. 1997, 119, 8253.
108. C. E. Schäffer, C. Anthon, J. Bendix, Coord. Chem. Rev. 2009, 253, 575.