Ab initio studies of transition-metal compounds: the nature of the chemical bond to a transition metal 

Abstract

References

1. G. Frenking, I. Antes, M. Böhme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp and S. F. Vyboishchikov, in Reviews in Computational Chemistry, eds. K. B. Lipkowitz and D. B. Boyd, VCH, New York, 1996, vol. 8.
2. T. R. Cundari, M. T. Benson, M. L. Lutz and S. O. Sommerer, in Reviews in Computational Chemistry, eds. K. B. Lipkowitz and D. B. Boyd, VCH, New York, 1996, vol. 8.
3. T. Ziegler, Chem. Rev., 1991, 91, 651.
4. V. Jonas and W. Thiel, J. Chem. Phys., 1996, 105, 3636; 1995, 102, 8474.
5. V. G. Malkin, O. L. Malkina, M. E. Casida and D. R. Salahub, J. Am. Chem. Soc., 1994, 116, 5898.
6. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry, Verlag Chemie, Weinheim, 1970.
7. R. F. W. Bader, Atoms in Molecules, Clarendon Press, Oxford, 1990; W. Kutzelnigg, Angew. Chem., 1984, 96, 262; Angew. Chem., Int. Ed. Engl., 1984, 23, 272.
8. A. Haaland, Angew. Chem., 1989, 101, 1017; Angew. Chem., Int. Ed. Engl., 1989, 28, 992.
9. S. Dapprich and G. Frenking, J. Phys. Chem., 1995, 99, 9352.
10. L. Szasz, Pseudopotential Theory of Atoms and Molecules, Wiley, New York, 1985; M. Krauss and W. J. Stevens, Annu. Rev. Phys. Chem., 1984, 35, 357.
11. L. A. Barnes, M. Rosi and C. W. Bauschlicher, jun., J. Chem. Phys., 1990, 93, 609; M. C. Holthausen, C. Heinemann, H. H. Cornehl, W. Koch and H. Schwarz, J. Chem. Phys., 1995, 102, 4931; C. Heinemann, R. H. Hertwig, R. Wesendrup, W. Koch and H. Schwarz, J. Am. Chem. Soc., 1995, 117, 495; J. J. Carroll, K. L. Haug, J. C. Weisshaar, M. R. A. Blomberg, P. E. M. Siegbahn and M. Svensson, J. Phys. Chem., 1995, 99, 13 955.
12. L. Fan and T. Ziegler, J. Chem. Phys., 1991, 95, 7401; E. Folga and T. Ziegler, J. Am. Chem. Soc., 1993, 115, 5169; J. Li, G. Schreckenbach and T. Ziegler, Inorg. Chem., 1995, 34, 3245; H. Jacobsen and T. Ziegler, J. Am. Chem. Soc., 1996, 118, 4631; J. Li and T. Ziegler, Organometallics, 1996, 15, 3844.
13. I. Antes and G. Frenking, Organometallics, 1995, 14, 4263.
14. S. Dapprich and G. Frenking, Angew. Chem., 1995, 107, 383; Angew. Chem., Int. Ed. Engl., 1995, 34, 354.
15. M. Kaupp, V. G. Malkin, O. L. Malkina and D. R. Salahub, Chem. Phys. Lett., 1995, 235, 382.
16. M. J. S. Dewar, Bull. Soc. Chim. Fr., 1951, 18, C71.
17. J. Chatt and L. A. Duncanson, J. Chem. Soc., 1953, 2939.
18. U. Pidun and G. Frenking, Organometallics, 1995, 14, 5325.
19. R. F. W. Bader, (a)Chem. Rev., 1991, 91, 893; (b)Atoms in Molecules, Clarendon Press, Oxford, 1990.
20. D. Cremer and E. Kraka, Angew. Chem., 1984, 96, 612; Angew. Chem., Int. Ed. Engl., 1984, 23, 627.
21. J. Cioslowski and S. T. Mixon, J. Am. Chem. Soc., 1991, 113, 4142.
22. S. Dapprich and G. Frenking, CDA 2.1, Philipps-Universität Marburg, Marburg, 1995.
23. E. H. van Veen, Chem. Phys. Lett., 1976, 41, 540; W. H. Flicker, O. A. Mosher and A. Kuppermann, Chem. Phys. Lett., 1975, 36, 56.
24. S. F. Vyboishchikov and G. Frenking, submitted for publication.
25. S. F. Vyboishchikov, Ph.D. Thesis, Philipps-Universität Marburg, 1996.
26. R. F. W. Bader and H. Essén, J. Chem. Phys., 1984, 80, 1943.
27. C. Bo, J. M. Poblet and M. Bénard, Chem. Phys. Lett., 1990, 141, 380; Z. Lin and M. B. Hall, Inorg. Chem., 1992, 31, 2791; R. Stegmann, A. Neuhaus and G. Frenking, J. Am. Chem. Soc., 1993, 115, 11 930; M. Böhme, G. Frenking and M. T. Reetz, Organometallics, 1994, 13, 4237.
28. A. W. Ehlers, S. Dapprich, S. F. Vyboishchikov and G. Frenking, Organometallics, 1996, 15, 105.
29. C. Elschenbroich and A. Salzer, Organometallics, VCH, Weinheim, 2nd edn., 1992.
30. R. H. Morris and M. Schlaf, Inorg. Chem., 1994, 33, 1725; G. M. Bancroft, M. J. Mays, B. E. Prater and F. P. Stefanini, J. Chem. Soc. A, 1970, 2146.
31. N. Fröhlich, U. Pidun, M. Stahl and G. Frenking, Organometallics, 1997, 16, 442.
32. G. J. Kubas, C. J. Burns, J. Eckert, S. W. Johnson, A. C. Larson, P. J. Vergamini, C. J. Unkefer, G. R. K. Khalsa, S. A. Jackson and O. Eisenstein, J. Am. Chem. Soc., 1993, 115, 569.
33. K. D. Dobbs and W. J. Hehre, J. Am. Chem. Soc., 1986, 108, 4663.
34. H. A. Bent, Chem. Rev., 1961, 61, 275.
35. M. Hirota, T. Ijima and M. Kimura, Bull. Chem. Soc. Jpn., 1978, 51, 1589.
36. V. Jonas, C. Boehme and G. Frenking, Inorg. Chem., 1996, 35, 2097.
37. M. Nakata, H. Takeo and C. Matsumura, J. Mol. Spectrosc., 1980, 82, 117.
38. E. Vajda and I. Hargittai, Acta Chim. Hung., 1976, 91, 185.
39. H. Fujii and M. Kimura, Bull. Chem. Soc. Jpn., 1971, 44, 2643.
40. G. S. McGrady, A. J. Downs, N. C. Bednall, D. C. McKean, W. Thiel, V. Jonas, G. Frenking and W. Scherer, J. Phys. Chem., in the press.
41. R. J. Gillespie and I. Hargittai, The VSEPR Model of Molecular Geometry, Allyn and Bacon, Boston, 1991.
42. R. J. Gillespie and E. A. Robinson, Angew. Chem., 1996, 108, 539; Angew. Chem., Int. Ed. Engl., 1996, 35, 495.
43. A. E. Reed, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899.
44. C. N. Field, J. C. Green, N. Kaltsoyannis, G. S. McGrady, A. N. Moody, M. Siggel and M. De Simone, J. Chem. Soc., Dalton Trans., 1997, 213.
45. L. G. Vanquickenborne, K. Pierloot and D. Devoghel, J. Chem. Educ., 1994, 71, 469.
46. D. M. Root, C. R. Landis and T. Cleveland, J. Am. Chem. Soc., 1994, 116, 4201; C. R. Landis, T. Cleveland and T. K. Firman, J. Am. Chem. Soc., 1995, 117, 1859.
47. U. Pidun and G. Frenking, J. Organomet. Chem., 1996, 525, 269.
48. M. Kersting, K. Dehnicke and D. Fenske, J. Organomet. Chem., 1988, 346, 210; F. Weller, I. Pauls, P. Hofacker, K. Dehnicke, W. Hiller and F. Gingl, Chem. Z., 1990, 114, 363; E. Hey, F. Weller and K. Dehnicke, Z. Anorg. Allg. Chem., 1984, 514, 18; I. Pauls, Ph.D. Thesis, Philipps-Universität Marburg, 1990.