Structures, harmonic vibrational frequencies and interconversion potential energy profile of Ni +(C 2H 2) 2 complexes

Journal of Molecular Structure: THEOCHEM

Volumn 709, Issue 1-3 SPEC. ISS., 2004, Pages 167-170

  Sicilia, Emilia ^a   Russo, Nino ^a  

^a UNIVERSITY OF CALABRIA   (Italy)

Author keywords

Density functional theory; Harmonic vibrational frequencies; Nickel acetylene complexes; Potential energy profiles

Indexed keywords

ACETYLENE; ALKENYL GROUP; METAL;

CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; ENERGY; ISOMERIZATION; VIBRATION;

EID: 11144347737     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.081     Document Type: Conference Paper

References (45)

1. J. Allison, R.B. Freas, and D.P. Ridge J. Am. Chem. Soc. 101 1979 1332
2. D.H. Russel Gas Phase Inorganic Chemistry 1989 Plenum New York 412
3. P.B. Armentrout, and J.L. Beauchamp Acc. Chem. Res. 26 1993 213
4. P.B. Armentrout Acc. Chem. Res. 27 1994 353
5. B.S. Freiser J. Mass Spectrom. 31 1996 703
6. K. Eller, and H. Schwarz Chem. Rev. 91 1991 1121
7. J.C. Weisshaar Adv. Chem. Phys. 82 1992 213
8. J.C. Weisshaar Acc. Chem. Res. 26 1993 213
9. P.B. Armentrout, and B.L. Kickel B.S. Freiser Organometallic Ion Chemistry 1996 Kluwer Dordrecht
10. P.B. Armentrout J.M. Brown P. Hofmann Topics in Organometallic Chemistry 1999 Springer Berlin
11. R.H. Crabtree The Organometallic Chemistry of the Transition Metals second ed. 1994 Wiley New York
12. G.A. Somorjai Introduction to Surface Chemistry and Catalysis 1994 Wiley New York
13. B.S. Freiser J. Mass Spectrom. 31 1996 703 For an introduction see
14. J.K. Perry, G. Ohanessian, and W.A. Goddard III J. Phys. Chem. 97 1993 5238
15. A. Ricca, and C.W. Bauschlicher Jr. Chem. Phys. Lett. 245 1995 150
16. M.C. Holthausen, A. Fiedler, H. Schwarz, and W. Koch J. Phys. Chem. 100 1996 6236
17. C.W. Bauschlicher Jr., A. Ricca, H. Partridge, and S.R. Langghoff D.P. Chong Recent Advances in Density Functional Theory, Part II 1997 World Scientific Publishing Co. Singapore and references therein.
18. M. Sodupe, V. Branchadell, M. Rosi, and C.W. Bauschlicher Jr. J. Phys. Chem. 101 1997 7854
19. M. Pavlov, P.E.M. Siegbahn, and M. Sandström J. Phys. Chem. A 102 1998 219
20. S.S. Yi, M.R.A. Blomberg, P.E.M. Siegbahn, and M. Weisshaar J. Phys. Chem. 102 1998 395
21. D.G. Musaev, and K. Morokuma J. Phys. Chem. 100 1996 100
22. M. Hendrickx, M. Ceulemans, K. Gong, and L. Vanquickenborne J. Phys. Chem. 101 1997 2465
23. A. Irigoras, J.E. Fowler, and J.M. Ugalde J. Am. Chem. Soc. 121 1999 574
24. A. Irigoras, J.E. Fowler, and J.M. Ugalde J. Am. Chem. Soc. 121 1999 8549
25. A. Irigoras, O. Elizalde, I. Silanes, J.E. Fowler, and J.M. Ugalde J. Am. Chem. Soc. 122 2000 114
26. H. Schwarz, and D. Schröder Pure Appl. Chem. 72 2000 2319
27. N. Russo, and E. Sicilia J. Am. Chem. Soc. 123 2001 2588
28. N. Russo, and E. Sicilia J. Am. Chem. Soc. 124 2002 1471
29. M.C. Michelini, N. Russo, and E. Sicilia J. Phys. Chem. A 106 2002 8937
30. R.S. Walters, T.D. Jaeger, and M.A. Duncan J. Phys. Chem. A 106 2002 10482
31. A.D. Becke J. Chem. Phys. 98 1993 5648
32. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
33. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheesman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Croslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Peplogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzales, and J.A. Pople gaussian 94 (Revision A.1) 1 1995 Gaussian, Inc. Pittsburgh, PA
34. M. Aschi, M. Bronstrup, M. Diefenbach, J.N. Harvey, D. Schröder, and H. Schwarz Angew. Chem., Int. Ed. Engl. 37 1998 829
35. A. Ricca, and C.W. Bauschlicher Jr. Chem. Phys. Lett. 245 1995 150
36. M.C. Holthausen, A. Fiedler, H. Schwarz, and W. Koch J. Phys. Chem. 100 1996 6236
37. M. Sodupe, V. Branchadell, M. Rosi, and C.W. Bauschlicher Jr. J. Phys. Chem. 101 1997 7854
38. M. Pavlov, P.E.M. Siegbahn, and M. Sandström J. Phys. Chem. A 102 1998 219
39. S.S. Yi, M.R.A. Blomberg, P.E.M. Siegbahn, and M. Weisshaar J. Phys. Chem. 102 1998 395
40. N. Goudbout, D.R. Salahub, J. Andzelm, and E. Wimmer Can. J. Chem. 70 1992 560
41. M.W. Wong Chem. Phys. Lett. 256 1996 391
42. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
43. E. Read, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
44. T. Shimanouchi Molecular Vibrational Frequencies 69th ed. 2001 Chemistry WebBook, NIST Standard Reference Database (http://web-book.nist.gov)
45. D.C. Andrews, and G. Davidson J. Organomet. Chem. 36 1972 349