Abstract
Force field calculations were performed on a series of 27 transition metal complexes of titanium(IV), vanadium(IV/V), copper(II), nickel(II), molybdenum(IV/V), rhenium(IV/V), and tin(IV) with a broad variety of di- or tridentate ligands in order to find a reliable scheme for determining the molecular structure of such chelates with the new Extensible Systematic Force Field (ESFF). A good agreement between theoretical results and experimental data was achieved. In some cases an unspecific fitting of the force field was necessary.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
Discover User Guide 1–3, Version 2.9.7 & 95.0/3.00, Biosym/MSI, 1995, pp. 3–19ff.
Bernhardt, P. V.; Comba, P. Inorg. Chem. 1992, 31, 2638.
Marques, M. H.; Brown, L. K. Theochem—J. Mol. Struct. 1995, 97, 340.
Allured, V. S.; Kelly, C. M.; Landis, C. R. J. Am. Chem. Soc. 1991, 113, 1.
Sella, C.; Bauer, D. Solv. Extr. Ion Exch. 1992, 10, 579.
Lin, W.; Welsh, W. J.; Harris, W. R. Inorg. Chem. 1994, 33, 884.
Barlow, S.; Rohl, A. L.; O'Hare, Chem. Commun. 1996, 257.
Barlow, S.; Rohl, E. L.; Shi, S.; Freeman, C. M.; O'Hare, D. J. Am. Chem. Soc. 1996, 118, 7578.
Shi, S.; Yan, L.; Shaulsky, J.; Thacher, T. In preparation.
Tisato, F.; Refosco, F.; Mazzi, U.; Bandoli, G.; Nicolini, M. Inorg. Chim. Acta 1991, 97.
Tisato, F.; Refosco, F.; Bandoli, G. Coord. Chem. Rev. 1994, 135/136, 325.
Graziani, R.; Casellato, U.; Rossi, R.; Marchi, A. J. Cryst. Spec. Res. 1985, 15, 573.
Kraudelt, H.; Hinsche, G.; Schilde, U.; Uhlemann, E. Z. Naturforsch. 1995, 50b, 1597.
Schilde, U.; Mickler, W.; Uhleman, E. Z. Kristallogr. New Cryst. Struct. 1997, 212, 65.
Mickler, W.; Schilde, U.; Uhlemann, E. Unpublished material.
Kraudelt, H.; Schilde, U.; Uhlemann, E.; Weller, F. Z. Kristallogr., in press.
Kraudelt, H.; Schilde, U.; Uhlemann, E.; Weller, F. Z. Kristallogr., submitted for publication.
Ludwig, E.; Schilde, U.; Uhlemann, E.; Hartl, H.; Brüdgam, I. Z. Anorg. Allg. Chem. 1996, 622, 701.
Ludwig, E.; Hefele, H.; Friedrich, A.; Kallies, B.; Schilde, U.; Uhlemann, E.; Hahn, E. Z. Anorg. Allg. Chem. 1995, 621, 488.
Bansse, W.; Ludwig, E.; Uhlemann, E.; Weller, F.; Dehnicke, K.; Herrmann, W. Z. Anorg. Allg. Chem. 1992, 613, 36.
Schilde, U.; Bansse, W.; Ludwig, E.; Uhlemann, E. Z. Kristallogr. 1995, 210, 627.
Ludwig, E.; Hefele, H.; Uhlemann, E.; Weller, F.; Kläui, W. Z. Anorg. Allg. Chem. 1994, 620, 346.
Bansse, W.; Ludwig, E.; Schilde, U.; Uhlemann, E. Z. Anorg. Allg. Chem. 1995, 621, 1275.
Uhlemann, E.; Bansse, W.; Ludwig, E.; Schilde, U.; Weller, F.; Lehmann, A. Z. Anorg. Allg. Chem. 1994, 620, 357.
Diamantis, A. A.; Manikas, M.; Salam, Md. A.; Snow, M. R.; Tiekink, E. R. T. Aust. J. Chem. 1988, 41, 453.
Hefele, H.; Jancke, H.; Sawusch, S.; Schilde, U.; Uhlemann, E. Struct. Chem., in press.
Sawusch, S.; Schilde, U.; Uhlemann, E. Z. Naturforsch. 1997, 52b, 61.
Sawusch, S.; Schilde, U.; Uhlemann, E.; Lehmann, A. Inorg. Chim. Acta, in press.
Bansse, W.; Jäger, N.; Ludwig, E.; Schilde, U.; Uhlemann, E.; Jancke, H.; Lehmann, A.; Mehner, H. Z. Naturforsch. 1997, 52b, 237.
Bansse, W.; Ludwig, E.; Uhlemann, E.; Mehner, H.; Weller, F.; Dehnicke, K. Z. Anorg. Allg. Chem. 1992, 607, 177.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Jäger, N., Schilde, U. Molecular Mechanics Calculations on Chelates of Titanium(IV), Vanadium(IV/V), Copper(II), Nickel(II), Molybdenum(IV/V), Rhenium(IV/V) and Tin(IV) with Di- and Tridentate Ligands Using the New Extensible Systematic Force Field (ESFF)—An Empirical Study. Structural Chemistry 9, 77–93 (1998). https://doi.org/10.1023/A:1022455602963
Issue Date:
DOI: https://doi.org/10.1023/A:1022455602963