Molecular modeling of d- and f-block metal complexes

Abstract

References

1. The Reviews in Computational Chemistry series, eds. D. B. Boyd and K. B. Lipkowitz, VCH, New York, provides an excellent overview of modern computational chemistry.
2. MOPAC, A Semiempirical Molecular Orbital Program, J. J. P. Stewart, J. Comput. Aided Mol. Des., 1990, 4, 1.
3. M. H. Whangbo, J. K. Burdett and T. A. Albright, Orbital Interactions in Chemistry, Wiley, New York, 1985.
4. M. T. Benson, T. R. Cundari, M. L. Lutz and S. O. Sommerer, in Reviews in Computational Chemistry, eds. D. B. Boyd and K. B. Lipkowitz, VCH, New York, 1996, vol. 8, pp. 145–202; 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. D. B. Boyd and K. B. Lipkowitz, VCH, New York, 1996, vol. 8, pp. 63–143.
5. B. P. Hay, Coord. Chem. Rev., 1993, 126, 177.
6. C. L. Landis, D. M. Root and T. Cleveland, in Reviews in Computational Chemistry, eds. D. B. Boyd and K. B. Lipkowitz, VCH, New York, 1995, vol. 6, pp. 73–136.
7. P. Comba and T. W. Hambley, Molecular Modeling of Inorganic Compounds, VCH, New York, 1995.
8. U. Burkert and N. L. Allinger, ACS Symp. Ser., 1982, 177.
9. D. L. Kepert, Inorganic Stereochemistry, Springer, Berlin, 1982.
10. L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, eds. D. B. Boyd and K. B. Lipkowitz, VCH, New York, 1996, vol. 7, pp. 187–216.
11. T. G. Mattson, ACS Symp. Ser., 1995, 592.
12. Cambridge Structural Database System, Version 5.14, Cambridge Crystallographic Data Centre, October 1997.
13. See for example, C. P. Schaller and P. T. Wolczanski, Inorg. Chem., 1993, 32, 131; J. B. Bonanno, P. T. Wolczanski and E. B. Lobkovsky, J. Am. Chem. Soc., 1994, 116, 11 159; C. P. Schaller, C. C. Cummins and P. T. Wolczanski, J. Am. Chem. Soc., 1996, 118, 591.
14. The diversity of interesting and important applications of d-and f-block metal chemistry can be inferred from inspection of a standard text such asF. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 5th edn., Wiley, New York, 1988.
15. A. Yamamoto, Organotransition Metal Chemistry, Wiley, New York, 1986.
16. A. G. Orpen, Chem. Soc. Rev., 1993, 191.
17. W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
18. T. R. Cundari and P. D. Raby, J. Phys. Chem. A, 1997, 101, 5783.
19. T. R. Cundari, E. W. Moody and S. O. Sommerer, Inorg. Chem., 1995, 34, 5989.
20. B. P. Hay, Inorg. Chem., 1991, 30, 2876.
21. J. E. Bol, C. Buning, P. Comba, J. Reedijk and M. Ströhle, J. Comput. Chem., 1998, 19, 512.
22. T. R. Cundari, W. Fu, T. R. Klinckman, E. W. Moody, L. L. Slavin, L. A. Snyder and S. O. Sommerer, J. Phys. Chem., 1996, 100, 18 157.
23. T. R. Cundari and W. Fu, J. Mol. Struct. (THEOCHEM), 1998, 425, 51.
24. T. R. Cundari, L. L. Sisterhen and C. L. Stylianopoulos, Inorg. Chem., 1997, 36, 4029.
25. T. R. Cundari, L. C. Saunders and L. L. Sisterhen, J. Phys. Chem., 1998, 102, 997.
26. T. R. Cundari, N. Matsunaga and E. W. Moody, J. Phys. Chem., 1996, 100, 6475.
27. T. R. Cundari, E. S. Ignarra, E. W. Moody, P. D. Raby and S. O. Sommerer, ACA Transaction Symposium, 1995, 31, 23.
28. M. V. Cocke and T. R. Cundari, unpublished work.
29. M. Beaugrand, T. R. Cundari and W. Fu, unpublished work.
30. C. R. Landis, T. Cleveland and T. K. Firman, J. Am. Chem. Soc., 1998, 120, 2641.
31. F. Maseras and K. Morokuma, J. Comput. Chem., 1995, 16, 170.
32. R. J. Deeth and V. J. Paget, J. Chem. Soc., Dalton Trans., 1997, 527 and refs. therein.