Why do vanadium atoms form multiple-decker sandwich clusters with benzene molecules efficiently?

Journal of Physical Chemistry A

Volumn 101, Issue 29, 1997, Pages 5360-5367

  Yasuike, Tomokazu ^a   Nakajima, Atsushi ^a   Yabushita, Satoshi ^a   Kaya, Koji ^a  

^a KEIO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; LASER APPLICATIONS; QUANTUM THEORY; SYNTHESIS (CHEMICAL); VANADIUM COMPOUNDS;

FULL VALENCE CONFIGURATIONAL INTERACTION (FVCI) METHOD; LASER VAPORIZATION METHOD; TRANSITION METAL BENZENE CLUSTERS;

ORGANOMETALLICS;

EID: 0031185625     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970243m     Document Type: Article

References (45)

1. Yeh, C. S.; Willey, K. F.; Robbins, D. L.; Pilgrim, J. S.; Duncan, M. A. Chem. Phys. Lett. 1992, 196, 233.
2. Higashide, H.; Kaya, T.; Kobayashi, M.; Shinohara, H.; Sato H. Chem. Phys. Lett. 1990, 171, 297.
3. Holland, P. M.; Castleman, A. W., Jr. J. Chem. Phys. 1982, 76, 4195.
4. Robels, E. S. J.; Ellis, A. M.; Miller, T. A. J. Phys. Chem. 1992, 96, 8791.
5. Misaizu, F.; Sanetaka, M.; Fuke, K.; Iwata, S. J. Chem. Phys. 1994, 100, 1161.
6. Mitchell, S. A.; Blitz, M. A.; Siegbahn, P. E. M.; Svensson, M. J. Chem. Phys. 1994, 100, 423.
7. Nakajima, A.; Taguwa, T.; Hoshino, K.; Sugioka, T.; Naganuma, T.; Ono, F.; Watanabe, K.; Nakao, K.; Konishi, Y.; Kishi, R.; Kaya, K. Chem. Phys. Lett. 1993, 214, 22.
8. Hoshino, K.; Kurikawa, T.; Takeda, H.; Nakajima, A.; Kaya, K. J. Phys. Chem. 1995, 99, 3053.
9. (a) Kealy, T. J.; Pauson, P. L. Nature (London) 1951, 168, 1039.
10. (b) Miller, S. A.; Tebboth, J. A.; Tremaine, J. F. J. Chem. Soc. 1952, 632.
11. Mingos, D. M. P. In Comprehensive Organometallic Chemistry, 1st ed.; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: New York, 1982; Vol. 3, Chapter 19.
12. (a) Werner, H.; Salzer, A. Synth. Inorg. Met.-Org. Chem. 1972, 2, 239.
13. (b) Salzer, A.; Werner, H. Angew. Chem. 1972, 84, 949.
14. (c) Dubler, E.; Textor, M.; Oswald, H.-R.; Salzer, A. Angew. Chem. 1974, 86, 125.
15. Duff, A. W.; Jonas, K.; Goddard, R.; Kraus, H.-J.; Krüger, C. J. Am. Chem. Soc. 1983, 105, 5479.
16. Lauher, J. W.; Elian, M.; Summerville, R. H.; Hoffmann, R. J. Am. Chem. Soc. 1976, 98, 3219.
17. Kaldor, A.; Cox, D. M. Pure Appl. Chem. 1990, 62, 79.
18. Armentrout, P. B. Annu. Rev. Phys. Chem. 1990, 41, 313.
19. (b) Elkind, J. L.; Armentrout, P. B. J. Phys. Chem. 1987, 91, 2037.
20. Brown, C. E.; Mitchell, S. A.; Hackett P. A. J. Phys. Chem. 1991, 95, 1062.
21. Ritter, D.; Carroll J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636.
22. Parnis, J. M.; Mitchell, S. A.; Hackett, P. A. J. Phys. Chem. 1990, 94, 8152.
23. Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822.
24. Bauschlicher, C. W.; Partridge, H.; Langhoff, S. R. J. Phys. Chem. 1992, 96, 3273.
25. King, W. A.; Di Bella, S.; Lanza, G.; Khan, K.; Duncalf, D. J.; Cloke, F. G. N.; Fragala, I. L.; Marks, T. J. Am. Chem. Soc. 1996, 118, 627.
26. Roszak, S.; Balasubramanian, K. Chem. Phys. Lett. 1995, 234, 101.
27. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. GAMESS. J. Comput. Chem. 1993, 12, 1347.
28. (a) Hinze, J. J. Chem. Phys. 1973, 59, 6424.
29. (b) Docken, K.; Hinze, J. J. Chem. Phys. 1972, 47, 4928.
30. (a) McWeeny, R. Methods of Molecular Quantum Mechanics, 2nd ed.; Academic: London, 1989; Section 6-6.
31. (b) Slater, J. C. Quantum Theory of Atomic Structure; McGraw-Hill: New York, 1960; Vol. II, Section 17-7.
32. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
33. Howell, J.; Rossi, A.; Wallace, D.; Haraki, K.; Hoffmann, R. FORTICON8. QCPE Program No. 517.
34. (a) Lamanna W. M. J. Am. Chem. Soc. 1986, 108, 2096.
35. (b) Lamanna W. M.; Gleason W. B.; Britton D. Organometallics 1987, 6, 1583.
36. Cloke, F. G. N.; Dix, A. N.; Green, J. C.; Perutz, R. N.; Seddon, E. A. Organometallics 1983, 2, 1150.
37. (a) Evans, S.; Green, J. C.; Jackson, S. E. J. Chem. Soc., Fraraday 2 1972, 68, 249.
38. (b) Guest, M. F.; Hillier, I. H.; Higginson, B. R.; Lloyd, D. R. Mol. Phys. 1975, 29, 113.
39. Zakin, M. R.; Cox, D. M.; Brickman, R. O.; Kaldor, A. J. Phys. Chem. 1989, 93, 6823.
40. Moore, C. E. Atomic Energy Levels; National Bureau of Standards: Washington, DC, 1949.
41. z2) configuration is very small. This consideration was confirmed by the GVB-PP calculations. This result can be generalized for larger V-benzene clusters.
42. 2 complexes are determined by the CISD calculation with RHF/ROHF orbital sets.
43. Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7813.
44. 7S Cr atoms are not photoionized by the ArF laser (6.42 eV) because of their high ionization energy (6.77 eV) and do not emerge in the mass spectrum.
45. Kurikawa, T.; Takeda, H.; Nakajima, A.; Kaya, K. Unpublished data.