DFT modelling of the [M-Pd-M]6+ metal atom chains (M = Ni, Pd): Structural, electronic and magnetic issues

Journal of Molecular Structure

Volumn 890, Issue 1-3, 2008, Pages 18-23

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

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b UMR 7177   (France)

Author keywords

Density functional theory; Electronic structure; Magnetic properties; Molecular wires

Indexed keywords

PALLADIUM;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; MOLECULAR WIRES;

PALLADIUM COMPOUNDS;

EID: 53849148258     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.12.007     Document Type: Article

References (53)

1. Yang E.-C., Cheng M.-C., Tsai M.-S., and Peng S.-M. J. Chem. Soc., Chem. Commun. (1994) 2377
2. Sheu J.-T., Lin C.-C., Chao I., Wang C.-C., and Peng S.-M. Chem. Commun. (1996) 315
3. Shieh S.-J., Chou C.-C., Lee G.-H., Wang C.-C., and Peng S.-M. Angew. Chem., Int. Ed. 36 (1997) 56
4. Cotton F.A., Daniels L.M., Murillo C.A., and Pascual I. J. Am. Chem. Soc. 119 (1997) 10223
5. Cotton F.A., Daniels L.M., Jordan IV G.T., and Murillo C.A. J. Am. Chem. Soc. 119 (1997) 10377
6. Cotton F.A., Daniels L.M., and Jordan IV G.T. Chem. Commun. (1997) 421
7. Cotton F.A., Daniels L.M., Murillo C.A., and Pascual I. Inorg. Chem. Commun. (1998) 1
8. Berry J.F. In: Cotton F.A., Murillo C.A., and Walton R.A. (Eds). Multiple Bonds between Metal Atoms. third ed. (2005), Springer-Science and Business Media, Inc., New York
9. Bera J.K., and Dunbar K.R. Angew. Chem. Int. Ed. 41 (2002) 4453
10. Cotton F.A., Daniels L.M., and Jordan IV G.T. Chem. Commun. (1997) 421
11. 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
12. Pantazis D.A., and McGrady J.E. J. Am. Chem. Soc. 128 (2006) 4128
13. Cotton F.A., Chao H., Murillo C.A., and Wang Q. Dalton Trans. (2006) 5416
14. 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
15. Chae D.-H., Berry J.F., Jung S., Cotton F.A., Murillo C.A., and Yao Y. Nano Lett. 6 (2006) 165
16. Chen I.-W.P., Fu M.-D., Tseng W.-H., Yu J.-Y., Wu S.-H., Ku C.-J., Chen C.-H., and Peng S.-M. Angew. Chem. Int. Ed. 45 (2006) 5814
17. Liu I.P.-C., Bénard M., Hasanov H., Chen I.-W.-P., Tseng W.-H., Fu M.-D., Rohmer M.-M., Chen C.-H., Lee G.-H., and Peng S.-M. Chem. Eur. J. 13 (2007) 8667
18. Hurley T.J., and Robinson M.A. Inorg. Chem. 7 (1968) 33
19. Aduldecha S., and Hathaway B. J. Chem. Soc., Dalton Trans. (1991) 993
20. Wagaw S., and Buchwald S.L. J. Org. Chem. 61 (1996) 7240
21. 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
22. Chien C.-H., Chang J.-C., Yeh C.-Y., Lee G.-H., Fang J.-M., and Peng S.-M. Dalton Trans. (2006) 2106
23. Chien C.-H., Chang J.-C., Yeh C.-Y., Lee G.-H., Fang J.-M., Song Y., and Peng S.-M. Dalton Trans. (2006) 3249
24. Berry J.F., Cotton F.A., Lu T., Murillo C.A., and Wang X. Inorg. Chem. 42 (2003) 3595
25. Berry J.F., Cotton F.A., and Murillo C.A. Dalton Trans. (2003) 3015
26. Wang C.-C., Lo W.-C., Chou C.-C., Lee G.-H., Chen J.-M., and Peng S.-M. Inorg. Chem. 37 (1998) 4059
27. Rohmer M.-M., Liu I.P.-C., Lin J.-C., Chiu M.-J., Lee C.-H., Lee G.-S., Bénard M., López X., and Peng S.-M. Angew. Chem., Int. Ed. 46 (2007) 3533
28. Liu I.P.-C., Lee G.-H., Peng S.-M., Rohmer M.-M., and Bénard M. Inorg. Chem. 46 (2007) 9602
29. Nippe M., and Berry J. J. Am. Chem. Soc. 129 (2007) 12684
30. G.-C. Huang, M. Bénard, M.-M. Rohmer, L.-A. Li, M.-J. Chiu, C.-Y. Yeh, G.-H. Lee, S.-M. Peng, Eur. J. Inorg. Chem., in press.
31. Cotton F.A., Daniels L.M., Lei P., Murillo C.A., and Wang X. Inorg. Chem. 40 (2001) 2778
32. Huang M.-Y., Yeh C.-Y., Lee G.-S., and Peng S.-M. Dalton Trans. (2006) 5683
33. Kiehl P., Rohmer M.-M., and Bénard M. Inorg. Chem. 43 (2004) 3151
34. López X., Bénard M., and Rohmer M.-M. Inorg. Chem. 46 (2007) 5
35. Bénard M., Berry J.F., Cotton F.A., Gaudin C., López X., Murillo C.A., and Rohmer M.-M. Inorg. Chem. 45 (2006) 3932
36. López X., Rohmer M.-M., and Bénard M. Journal of Molecular Structure: Theochem 777 (2007) 53
37. Frisch M.J., et al. Gaussian 03, Revision B.05 (2003), Gaussian, Inc., Pittsburgh, PA
38. López X., Huang M.-Y., Huang G.-C., Peng S.-M., Li F.-Y., Bénard M., and Rohmer M.-M. Inorg. Chem. 45 (2006) 9075
39. Ginsberg A.P. J. Am. Chem. Soc. 102 (1980) 111
40. Noodleman L. J. Chem. Phys. 74 (1981) 5737
41. Noodleman L., and Baerends E.J. J. Am. Chem. Soc. 106 (1984) 2316
42. Noodleman L., and Davidson E.R. Chem. Phys. 109 (1986) 131
43. Noodleman L., Norman Jr. J.G., Osborne J.H., Aizman A., and Case D.A. J. Am. Chem. Soc. 107 (1985) 3418
44. Noodleman L., Case D.A., and Aizman A. J. Am. Chem. Soc. 110 (1988) 1001
45. Noodleman L., Peng C.Y., Case D.A., and Mouesca J.M. Coord. Chem. Rev. 144 (1995) 199
46. Dirac P.A.M. Proc. R. Soc. London, Ser. A 112 (1926) 661
47. Dirac P.A.M. Proc. R. Soc. London, Ser. A 123 (1929) 714
48. Heisenberg W. Z. Phys. 38 (1926) 411
49. van Vleck J.H. Theory of Electric and Magnetic Susceptibilities (1932), Oxford University Press, London
50. Kahn O. Molecular Magnetism (1993), Wiley-VCH, New York
51. Ruiz E., Alvarez S., Cano J., and Polo V. J. Chem. Phys. 123 (2005) 164110
52. Yamanaka S., Takeda R., Shoji M., Kitagawa Y., Honda H., and Yamaguchi K. Int. J. Quantum Chem. 105 (2005) 605 and references therein
53. Clérac R., Cotton F.A., Dunbar K.R., Murillo C.A., Pascual I., and Wang X. Inorg. Chem. 38 (1999) 2655