Electronic structure, ground state, and electron paramagnetic resonance spectroscopy of the matrix-isolated (η6-C6H6)V and (η6-C6D6)V half-sandwich transients

Journal of Chemical Physics

Volumn 106, Issue 3, 1997, Pages 1080-1093

  Mattar, Saba M ^a   Sammynaiken, Ramaswami ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBON; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONIC STRUCTURE; HYDROGEN; ORGANOMETALLICS; TENSORS;

ARENES; GROUND STATE; HYPERFINE SPLITTINGS; LOCAL DENSITY FUNCTIONAL METHOD; METALLOCENES; MOLECULAR ORBITALS;

VANADIUM COMPOUNDS;

EID: 0030786241     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473183     Document Type: Article

References (44)

1. T. J. Kealy and P. L. Paulson, Nature 168, 1039 (1951); S. A. Miller, J. A. Tebboth, and J. F. Tremaine, J. Chem. Soc. 1952, 632; G. Wilkmson, M. Rosenblum, M. C. Whiting, and R. B. Woodward, J. Am. Chem. Soc. 74, 2125 (1952).
2. T. J. Kealy and P. L. Paulson, Nature 168, 1039 (1951); S. A. Miller, J. A. Tebboth, and J. F. Tremaine, J. Chem. Soc. 1952, 632; G. Wilkmson, M. Rosenblum, M. C. Whiting, and R. B. Woodward, J. Am. Chem. Soc. 74, 2125 (1952).
3. T. J. Kealy and P. L. Paulson, Nature 168, 1039 (1951); S. A. Miller, J. A. Tebboth, and J. F. Tremaine, J. Chem. Soc. 1952, 632; G. Wilkmson, M. Rosenblum, M. C. Whiting, and R. B. Woodward, J. Am. Chem. Soc. 74, 2125 (1952).
4. S. E. Anderson and R. S. Drago, Inorg. Chem. 11, 1569 (1972); K. D. Warren, Struct. Bonding (Berlin) 27, 45, (1976); J. Weber, M. Geoffrey, A. Goursoi, and E. Penigault, J. Am. Chem. Soc. 100, 3995 (1978);
5. S. E. Anderson and R. S. Drago, Inorg. Chem. 11, 1569 (1972); K. D. Warren, Struct. Bonding (Berlin) 27, 45, (1976); J. Weber, M. Geoffrey, A. Goursoi, and E. Penigault, J. Am. Chem. Soc. 100, 3995 (1978);
6. S. E. Anderson and R. S. Drago, Inorg. Chem. 11, 1569 (1972); K. D. Warren, Struct. Bonding (Berlin) 27, 45, (1976); J. Weber, M. Geoffrey, A. Goursoi, and E. Penigault, J. Am. Chem. Soc. 100, 3995 (1978);
7. E. L. Meutterties, J. R. Bleeke, E. J. Wucherer, and T. A. Albright, Chem. Rev 82, 499 (1982); P. Powell, Principles of Organometallic Chemistry, 2nd ed. (Chapman and Hall, London, 1988).
8. E. L. Meutterties, J. R. Bleeke, E. J. Wucherer, and T. A. Albright, Chem. Rev 82, 499 (1982); P. Powell, Principles of Organometallic Chemistry, 2nd ed. (Chapman and Hall, London, 1988).
9. (a) M. P. Andrews, H. X. Huber, S. M. Matter, D. F. McIntosh, and G. A. Ozin, J. Am. Chem. Soc. 105, 6170 (1983)
10. (b) M. P. Andrews, S. M. Mattar, and G. A. Ozin, J. Phys. Chem. 90, 744 (1986).
11. S. M. Mattar and W. Hamilton, J. Phys. Chem. 93, 2997 (1989).
12. C. W. Bauscnlicher, Jr., Chem. Phys. Lett. 100, 515 (1983).
13. W. Weltner, Jr., Magnetic Atoms and Molecules (Dover, Mineola, NY, 1989).
14. M. P. Andrews, S. M. Mattar, and G. A. Ozin, J. Phys. Chem. 90, 1037 1986).
15. M. Hamrick and W. Weltner, Jr., J. Chem. Phys. 94, 3371 (1991).
16. N. M. Atherton, Electron Spin Resonance (Wiley, New York, 1973), p. 191.
17. S. M. Mattar, R. Sammynaiken, and I. Unger, in Composition, Geochemistry and Conversion of Oil Shales, NATO Advanced Study Institute Series, edited by C. Snape (Kluwer, Dordrecht, 1995), pp. 379-385.
18. E. Gifford and H. O. McMahon, Adv. Cryogen. Eng. 5, 354 (1960).
19. C. D. Stockbridge, Vacuum Microbalance Tech. 5, 193 (1966); M. Moscovitz, Ph.D. thesis, University Microfilms, Ann Arbor, MI, 1970; E. P. Kundig, M. Moscovite, and G. A. Ozin, J. Mol. Struct. 14, 137 (1972).
20. C. D. Stockbridge, Vacuum Microbalance Tech. 5, 193 (1966); M. Moscovitz, Ph.D. thesis, University Microfilms, Ann Arbor, MI, 1970; E. P. Kundig, M. Moscovite, and G. A. Ozin, J. Mol. Struct. 14, 137 (1972).
21. C. D. Stockbridge, Vacuum Microbalance Tech. 5, 193 (1966); M. Moscovitz, Ph.D. thesis, University Microfilms, Ann Arbor, MI, 1970; E. P. Kundig, M. Moscovite, and G. A. Ozin, J. Mol. Struct. 14, 137 (1972).
22. S. M. Mattar and D. G. Sutherland, J. Phys. Chem. 95, 5129 (1991).
23. C. P. Keijers and E. J. de Boer, J. Chem. Phys. 57, 1277 (1972).
24. P. J. M. Guerts, P. C. P. Bouten, and A. van der Avoird, J. Chem. Phys. 73, 1306 (1980).
25. S. M. Mattar and G. A. Ozin, J. Phys. Chem. 90, 1355 (1986), 92, 3511 (1988).
26. S. M. Mattar and G. A. Ozin, J. Phys. Chem. 90, 1355 (1986), 92, 3511 (1988).
27. P. H. Kasai, E. Hedaya, and E. B. Whipple, J. Am. Chem. Soc. 91, 4364 (1969).
28. E. Deiss, Ph.D. thesis Eidgenössiche Technische Hochschule No. 6659, 1980.
29. R. Wolf, A. Schweiger, and H. Gunthard, Mol. Phys. 53, 585 (1984); G. Cirelli, A. Russu, R. Wolf, M. Rudin,. A. Schweiger, and Hs. H. Gunthard, Chem. Phys. Lett. 92, 223 (1982).
30. R. Wolf, A. Schweiger, and H. Gunthard, Mol. Phys. 53, 585 (1984); G. Cirelli, A. Russu, R. Wolf, M. Rudin,. A. Schweiger, and Hs. H. Gunthard, Chem. Phys. Lett. 92, 223 (1982).
31. D. Feller, E. D. Glendening, E. A. McCullough, Jr., and R. J. Miller, J. Chem. Phys. 99, 2829 (1993); D. Feller and E. R. Davidson, ibid. 80, 1006 (1984); B. Engls and S. D. Peyerimhoff, Mol. Phys. 67, 583 (1989).
32. D. Feller, E. D. Glendening, E. A. McCullough, Jr., and R. J. Miller, J. Chem. Phys. 99, 2829 (1993); D. Feller and E. R. Davidson, ibid. 80, 1006 (1984); B. Engls and S. D. Peyerimhoff, Mol. Phys. 67, 583 (1989).
33. D. Feller, E. D. Glendening, E. A. McCullough, Jr., and R. J. Miller, J. Chem. Phys. 99, 2829 (1993); D. Feller and E. R. Davidson, ibid. 80, 1006 (1984); B. Engls and S. D. Peyerimhoff, Mol. Phys. 67, 583 (1989).
34. J. Baker, A. Scheiner, and J. Andzelm, Chem. Phys. Lett. 216, 380 (1993).
35. ijk={1 if ijk are a cyclic permutation of xyz 0 if any two indices are equal - 1 for ijk are anticyclic
36. A. Abragam, J. Horowitz, and M. H. L. Pryce, Proc. Soc. London, Ser. A 230, 169 (1955).
37. S. M. Mattar, Ph.D. thesis, McGill University, J 982, Chap. II, and references therein.
38. S. M. Mattar and R. Sammynaiken (unpublished).
39. S. M. Mattar and R. Sammynaiken, J. Chem. Phys. 106, 1094 (1997), following paper.
40. Z. Luz, A. Reuveni, R. W. Holmberg, and B. L. Silver, J. Chem. Phys. 51, 4017 (1969).
41. S. M. Mattar, C. Kennedy, and C. Bourque, Chem. Phys. Lett. 227, 539 (1994).
42. A. Schweiger, R. Wolf, H. Hs. Gunthard, J. H. Ammeter, and E. Deiss, Chem. Phys. Lett. 71, 117 (1980).
43. J. G. Norman, Jr., Mol. Phys. 31, 1191 (1976).
44. K. Schwartz, Theor. Chim. Acta 34, 2251 (1974).