Linear trimetallic complexes with 24 d electrons: Magnetic interactions in [Ni3]6+ and [Ni-Pd-Ni]6+ dipyridylamide chain complexes from density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 777, Issue 1-3, 2006, Pages 53-60

  López, Xavier ^a   Bénard, Marc ^a   Rohmer, Marie Madeleine ^a  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

Antiferromagnetic interaction; Broken symmetry; DFT; Linear chains of metal atoms

Indexed keywords

EID: 33751059479     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.08.040     Document Type: Article

References (111)

1. Kroto H.W., Heath J.R., O'Brien S.C., Curl R.F., and Smalley R.E. Nature 318 (1985) 162
2. Dietrich-Buchecker C., Jimenez-Molero M.C., Sartor V., and Sauvage J.-P. Pure Appl. Chem. 75 (2003) 1383
3. Balzani V., Credi A., Raymo F.M., and Stoddart J.F. Angew. Chem. Int. Ed. 39 (2000) 3348
4. Leigh D.A., Wong J.K.Y., Dehez F., and Zerbetto F. Nature 424 (2003) 174
5. Berry J.F. In: Cotton F.A., Murillo C.A., and Walton R.A. (Eds). Multiple Bonds Between Metal Atoms. 3rd ed. (2005), Springer, New York
6. Bera J.K., and Dunbar K.R. Angew. Chem. Int. Ed. 41 (2002) 4453
7. Zhu L.-G., and Peng S.-M. Wuji Huaxue Xuebao 18 (2002) 117
8. Berry J.F., Cotton F.A., and Murillo C.A. Organometallics 23 (2004) 2503 and references therein
9. Matsumoto K., and Sakai K. Adv. Inorg. Chem. 49 (2000) 375
10. Matsumoto K., Sakai K., Nishio K., Tokisue Y., Ito R., Nishide T., and Shichi Y. J. Am. Chem. Soc. 114 (1992) 8110
11. Miskowski V.M., Sigal I.S., Mann K.R., Gray H.B., Milder S.J., Hammond G.S., and Ryason P.R. J. Am. Chem. Soc. 101 (1979) 4384
12. Sigal I.S., Mann K.R., and Gray H.B. J. Am. Chem. Soc. 102 (1980) 3965
13. Mann K.R., DiPierro M.J., and Gill T.P. J. Am. Chem. Soc. 102 (1980) 3965
14. Tejel C., Ciriano M.A., López J.A., Lahoz F.J., and Oro L.A. Angew. Chem. Int. Ed. 37 (1998) 1542
15. Tejel C., and Ciriano M.A. Chem. Eur. J. 5 (1999) 1131
16. Tejel C., Ciriano M.A., Villarroya B.E., Gelpi R., López J.A., Lahoz F.J., and Oro L.A. Angew. Chem. Int. Ed. 40 (2001) 4084
17. Tejel C., Ciriano M.A., Villarroya B.E., López J.A., Lahoz F.J., and Oro L.A. Angew. Chem. Int. Ed. 42 (2003) 530
18. Villarroya B.E., Tejel C., Rohmer M.-M., Oro L.A., Ciriano M.A., and Bénard M. Inorg. Chem. 44 (2005) 6536
19. Murahashi T., and Kurosawa H. Coord. Chem. Rev. 231 (2002) 207
20. Murahashi T., Uemura T., and Kurosawa H. J. Am. Chem. Soc. 125 (2003) 8436
21. Tatsumi Y., Naga R., Nakashima H., Murahashi T., and Kurosawa H. Chem. Commun. (2004) 1430
22. Wagaw S., and Buchwald S.L. J. Org. Chem. 61 (1996) 7240
23. Berry J.F., Cotton F.A., Lu T., and Murillo C.A. Inorg. Chem. 42 (2003) 4425
24. Yang E.-C., Cheng M.-C., Tsai M.-S., and Peng S.-M. J. Chem. Soc., Chem. Commun. 20 (1994) 2377
25. Cotton F.A., Daniels L.M., and Jordan IV T.J. Chem. Commun. (1997) 421
26. Cotton F.A., Daniels L.M., Jordan IV T.J., and Murillo C.A. J. Am. Chem. Soc. 119 (1997) 10377
27. Cotton F.A., Murillo C.A., and Wang X. Inorg. Chem. 38 (1999) 6294
28. Cotton F.A., Murillo C.A., and Wang X. J. Chem. Soc., Dalton Trans. (1999) 3327
29. Clérac R., Cotton F.A., Daniels L.M., Dunbar K.R., Kirschbaum K., Murillo C.A., Pinkerton A.A., Schultz A.J., and Wang X. J. Am. Chem. Soc. 122 (2000) 6226
30. Clérac R., Cotton F.A., Dunbar K.R., Lu T., Murillo C.A., and Wang X. Inorg. Chem. 39 (2000) 3065
31. Clérac R., Cotton F.A., Daniels L.M., Dunbar K.R., Murillo C.A., and Wang X. J. Chem. Soc., Dalton Trans. (2001) 386
32. Clérac R., Cotton F.A., Daniels L.M., Dunbar K.R., Murillo C.A., and Wang X. Inorg. Chem. 40 (2001) 1256
33. Clérac R., Cotton F.A., Jeffery S.P., Murillo C.A., and Wang X. Inorg. Chem. 40 (2001) 1265
34. Sheng T., Appelt R., Comte V., and Vahrenkamp H. Eur. J. Inorg. Chem. (2003) 3669
35. Berry J.F., Cotton F.A., Lu T., Murillo C.A., and Roberts B.K. Inorg. Chem. 43 (2004) 2277
36. Cotton F.A., Daniels L.M., Murillo C.A., and Pascual I. J. Am. Chem. Soc. 119 (1997) 10223
37. Cotton F.A., Daniels L.M., Murillo C.A., and Pascual I. Inorg. Chem. Commun. 1 (1998) 1
38. Cotton F.A., Daniels L.M., and Murillo C.A. Chem. Commun. (1998) 39
39. Clérac R., Cotton F.A., Daniels L.M., Dunbar K.R., Murillo C.A., and Pascual I. Inorg. Chem. 39 (2000) 748
40. Clérac R., Cotton F.A., Daniels L.M., Dunbar K.R., Murillo C.A., and Pascual I. Inorg. Chem. 39 (2000) 752
41. Clérac R., Cotton F.A., Daniels L.M., Dunbar K.R., Murillo C.A., and Zhou H.-C. Inorg. Chem. 39 (2000) 3414
42. Cotton F.A., Lei P., Murillo C.A., and Wang L.-S. Inorg. Chim. Acta 349 (2003) 165
43. Cotton F.A., Lei P., and Murillo C.A. Inorg. Chim. Acta 349 (2003) 173
44. Berry J.F., Cotton F.A., Lu T., Murillo C.A., Roberts B.K., and Wang X. J. Am. Chem. Soc. 126 (2004) 7082
45. Li H., Lee G.-H., and Peng S.-M. J. Mol. Struct. 707 (2004) 179
46. Lin S.-Y., Chen I.P., Chen C.-H., Hsieh M.-H., Yeh C.-Y., Lin T.-W., Chen Y.-H., and Peng S.-M. J. Phys. Chem. B 108 (2004) 959
47. Aduldecha S., and Hathaway B. J. Chem. Soc., Dalton Trans. (1991) 993
48. Clérac R., Cotton F.A., Dunbar K.R., Murillo C.A., Pascual I., and Wang X. Inorg. Chem. 38 (1999) 2655
49. Berry J.F., Cotton F.A., Lu T., Murillo C.A., and Wang X. Inorg. Chem. 42 (2003) 3595
50. Cotton F.A., Lei P., and Murillo C.A. Inorg. Chim. Acta 351 (2003) 183
51. Berry J.F., Cotton F.A., and Murillo C.A. Dalton Trans. (2003) 3015
52. Cotton F.A., Daniels L.M., Lei P., Murillo C.A., and Wang X. Inorg. Chem. 40 (2001) 2778
53. Peng C.-H., Wang C.-C., Lee H.-C., Lo W.-C., Lee G.-H., and Peng S.-M. J. Chin. Chem. Soc. (Taipei) 48 (2001) 987
54. Zhu L.-G., Peng S.-M., and Lee G.-H. Chem. Lett. (2002) 1210
55. Zhu L.-G., Peng S.-M., and Lee G.-H. Anal. Sci. 18 (2002) 1067
56. Li H., Lee G.-H., and Peng S.-M. Inorg. Chem. Commun. 6 (2003) 1
57. Tsao T.-B., Lee G.-H., Yeh C.-Y., and Peng S.-M. Dalton Trans. (2003) 1465
58. Wu L.-P., Field P., Morrissey T., Murphy C., Nagle P., Hathaway B., Simmons C., and Thornton P. J. Chem. Soc., Dalton Trans. (1990) 3835
59. Pyrka G.J., El-Mekki M., and Pinkerton A.A. J. Chem. Soc., Chem. Commun. (1991) 84
60. Berry J.F., Cotton F.A., Daniels L.M., Murillo C.A., and Wang X. Inorg. Chem. 42 (2003) 2418
61. Berry J.F., Cotton F.A., Lei P., and Murillo C.A. Inorg. Chem. 42 (2003) 377
62. Sheu J.-T., Lin C.-C., Chao I., Wang C.-C., and Peng S.-M. Chem. Commun. (1996) 315
63. Berry J.F., Cotton F.A., and Murillo C.A. Inorg. Chim. Acta 357 (2004) 3847
64. Cotton F.A., Daniels L.M., Murillo C.A., and Wang X. Chem. Commun. (1998) 39
65. Cotton F.A., Daniels L.M., Lu T., Murillo C.A., and Wang X. J. Chem. Soc., Dalton Trans. (1999) 517
66. Chen Y.-H., Lee C.-C., Wang C.-C., Lee G.-H., Lai S.-Y., Li F.-Y., Mou C.-Y., and Peng S.-M. Chem. Commun. (1999) 1667
67. Cotton F.A., Daniels L.M., Murillo C.A., and Wang X. Chem. Commun. (1999) 2461
68. Chang H.-C., Li J.-T., Wang C.-C., Lin T.-W., Lee H.-C., Lee G.-H., and Peng S.-M. Eur. J. Inorg. Chem. (1999) 1243
69. Yeh C.-Y., Chou C.-H., Pan K.-C., Wang C.-C., Lee G.-H., Su Y.-O., and Peng S.-M. J. Chem. Soc., Dalton Trans. (1990) 3853
70. Shieh S.-J., Chou C.-C., Lee G.-H., Wang C.-C., and Peng S.-M. Angew. Chem., Int. Ed. Engl. 36 (1997) 56
71. Wang C.-C., Lo W.-C., Chou C.-C., Lee G.-H., Chen J.-M., and Peng S.-M. S.-M. Inorg. Chem. 37 (1998) 4059
72. Lai S.-Y., Lin T.-W., Chen Y.-H., Wang C.-C., Lee G.-H., Yang M.-H., Leung M.-K., and Peng S.-M. J. Am. Chem. Soc. 121 (1999) 250
73. Lai S.-Y., Wang C.-C., Chen Y.-H., Lee C.-C., Liu Y.-H., Peng S.-M., and Chin S.-M. J. Chem. Soc. (Taipei) 46 (1999) 477
74. Yeh C.-Y., Chiang Y.-L., Lee G.-H., and Peng S.-M. Inorg. Chem. 41 (2002) 4096
75. Peng S.-M., Wang C.-C., Jang Y.-L., Chen Y.-H., Li F.-Y., Mou C.-Y., and Leung M.-K. J. Magn. Magn. Mater. 209 (2000) 80
76. Berry J.F., Cotton F.A., Lei P., Lu T., and Murillo C.A. Inorg. Chem. 42 (2003) 3534
77. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian'98, revision A.6; Gaussian, Inc., Pittsburgh, PA, 1998.
78. Noodleman L. J. Chem. Phys. 74 (1981) 5737
79. Noodleman L., and Baerends E.J. J. Am. Chem. Soc. 106 (1984) 2316
80. Noodleman L., and Davidson E.R. Chem. Phys. 109 (1986) 131
81. Noodleman L., Norman Jr. J.G., Osborne J.H., Aizman A., and Case D.A. J. Am. Chem. Soc. 107 (1985) 3418
82. Noodleman L., Case D.A., and Aizman A. J. Am. Chem. Soc. 110 (1988) 1001
83. Noodleman L., Peng C.Y., Case D.A., and Mouesca J.M. Coord. Chem. Rev. 144 (1995) 199
84. Caballol R., Castell O., Illas F., Moreira F.d.P.R., and Malrieu J.-P. J. Phys. Chem. A 101 (1997) 7860
85. Martin R.L., and Illas F. Phys. Rev. Lett. 79 (1997) 1539
86. Illas F., and Martin R.L. J. Chem. Phys. 108 (1998) 2519
87. Cabrero J., Calzado C.J., Maynau D., Caballol R., and Malrieu J.-P. J. Phys. Chem. A 106 (2002) 8146
88. Illas F., Moreira I.d.P.R., de Graaf C., and Barone V. Theor. Chem. Acc. 104 (2000) 272
89. Yamaguchi K., Fukui H., and Fueno T. Chem. Lett. (1986) 625
90. Yamaguchi K., Takahara Y., Fueno T., and Nasu K. Jpn. J. Appl. Phys. 26 (1987) L1362
91. Mitani M., Mori H., Takano Y., Yamaki D., Yoshioka Y., and Yamaguchi K. J. Chem. Phys. 113 (2000) 4035
92. Onishi T., Soda T., Kitagawa Y., Takano Y., Daisuke Y., Takamizawa S., Yoshioka Y., and Yamaguchi K. Mol. Crystallogr. Liq. Crystallogr. 143 (2000) 133
93. Onishi T., Takano Y., Kitagawa Y., Kawakami T., Yoshioka Y., and Yamaguchi K. Polyhedron 20 (2001) 1177
94. Petrie S., and Stranger R. Inorg. Chem. 41 (2002) 2341
95. Stranger R., and Petrie S. J. Chem. Soc., Dalton Trans. (2002) 3630
96. Petrie S., and Stranger R. Polyhedron 21 (2002) 1163 and references therein
97. Duclusaud H., and Borshch S.A. J. Am. Chem. Soc. 123 (2001) 2825
98. Blasco S., Demachy I., Jean Y., and Lledós A. New J. Chem. 26 (2002) 1118
99. Ruiz E., Alvarez S., Cano J., and Polo V. J. Chem. Phys. 123 (2005) 164110
100. Ruiz E. Struct. Bond. 113 (2004) 71
101. Ruiz E., Alvarez S., Rodríguez-Fortea A., Alemany P., Pouillon Y., and Massobrio C. In: Miller J.S., and Drillon M. (Eds). Magnetism: Molecules to Materials Vol. 2 (2001), Wiley-VCH, Weinheim, Germany 227
102. Dirac P.A.M. Proc. Roy. Soc. London, Ser. A 112 (1926) 661
103. Dirac P.A.M. Proc. Roy. Soc. London, Ser. A 123 (1929) 714
104. Heisenberg W. Z. Phys. 38 (1926) 411
105. van Vleck J.H. Theory of Electric and Magnetic Susceptibilities (1932), Oxford University Press, London
106. Kahn O. Molecular Magnetism (1993), Wiley-VCH, New York
107. Kiehl P., Rohmer M.-M., and Bénard M. Inorg. Chem. 43 (2004) 3151
108. Rohmer M.-M., and Bénard M. J. Am. Chem. Soc. 120 (1998) 9372
109. Rohmer M.-M., Strich A., Bénard M., and Malrieu J.-P. J. Am. Chem. Soc. 123 (2001) 9126
110. Clérac R., Cotton F.A., Dunbar K.R., Lu T., Murillo C.A., and Wang X. J. Am. Chem. Soc. 122 (2000) 2272
111. Pantazis D.A., and McGrady J.E. J. Am. Chem. Soc. 128 (2006) 4128