A simple new structural force field for the computation of linear metallocenes

European Journal of Inorganic Chemistry

Volumn , Issue 10, 1999, Pages 1787-1792

  Comba, Peter ^a   Gyr, Thomas ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Ferrocene; Metallocenes; Molecular mechanics; Points on a sphere; Rotation barrier

Indexed keywords

ENERGY BARRIERS; IRON COMPOUNDS; LIGANDS; METAL IONS; STOCHASTIC SYSTEMS;

CARBON ATOMS; CYCLOPENTADIENYL RINGS; FERROCENES; FORCEFIELDS; METAL CENTRES; POINT ON A SPHERE; ROTATION BARRIERS; SIMPLE++; STRUCTURAL FORCES; TORSIONAL ANGLE;

ORGANOMETALLICS;

FERROCENE; METAL DERIVATIVE; METALLOCENE; OSMOCENE; RUTHENOCENE DERIVATIVE; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CHEMICAL STRUCTURE; EXPERIMENTAL MODEL; MATHEMATICAL ANALYSIS; MOLECULAR MODEL; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 0032830968     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-0682(199910)1999:10<1787::AID-EJIC1787>3.0.CO;2-I     Document Type: Article

References (66)

1. U. Burkert, N. L. Allinger, Molecular Mechanics, American Chemical Society, New York, 1982, vol. 177.
2. A. R. Leach, Molecular Modelling, Longman, Edinburgh, 1996.
3. A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solution, John Wiley and Sons, Inc., New York, Chichester, 1991.
4. J.-P. Doucet, J. Weber, Computer-Aided Molecular Design: Theorv and Applications, Academic Press, London, San Diego, New York, 1996.
5. L. Banci, P. Comba, Molecular Modeling and Dynamics of Bioinorganic Systems, Kluwer, Dordrecht, 1997.
6. P. Comba, T. W. Hambley, Molecular Modeling of Inorganic Compounds, VCH, Weinheim, 1995.
7. C. R. Landis, D. M. Root, T. Cleveland, Molecular Mechanics Force Field for Modeling Inorganic and Organometallic Compounds, VCH Verlag, New York, Weinheim, 1995, vol. 6.
8. B. P. Hay, Coord. Chem. Rev. 1993, 126, 177.
9. K. E. du Plooy, C. F. Marais, L. Carlton, R. Hunter, J. C. A. Boeyens, N. J. Coville, Inorg. Chem. 1989, 28, 3855.
10. S. C. Mackie, Y-S. Park, H. F. Shurvell, M. C. Baird. Organometallics 1991, 10, 2993.
11. S. G. Davies, A. E. Derome, J. P. McNally, J. Am. Chem. Soc. 1991, 113, 2854.
12. T. N. Doman, C. R. Landis, B. Bosnich, J. Am. Chem. Soc. 1992, 114, 7264.
13. A. K. Rappé, K. S. Colwell, C. J. Casewit, Inorg. Chem. 1993, 32, 3438.
14. J. C. A. Boeyens, D. C. Levendis, S. Afr. J. Chem. 1982, 35, 144.
15. E. S. Shubina, L. M. Epstein, T. V. Timofeeva, Y. T. Struchkov, A. Z. Kreindlin, S. S. Fadeeva, M. I. Rybinskaya, J. Organomet. Chem. 1988, 346, 56.
16. F. M. Menger, M. J. Sherrod, J. Am. Chem. Soc. 1988, 110, 8606.
17. H.-J. Thiem, M. Brandl, R. Breslow, J. Am. Chem. Soc. 1988, 110, 8612.
18. P. D. Beer, E. L. Tite, M. G. B. Drew, A. Ibbotson, J. Chem. Soc., Dalton Trans. 1990, 2543.
19. J. M. Rudzinski, E. Osawa, J. Phys. Org. Chem. 1992, 5, 382.
20. J. M. Rudzinski, E. Osawa, J. Phys. Org. Chem. 1993, 6, 107.
21. R. Blom, A. Hammel, A. Haaland, J. T. Weidlein, T. V. Timofeeva, Y. T. Struchkov, J. Organomet. Chem. 1993, 462, 131.
22. P. Comba, T. W. Hambley, G. Lauer, N. Okon. MOMEC97: A Molecular Modeling Package for Inorganic Compounds (Eds.: P. Comba, T. W. Hambley, G. Lauer, N. Okon), Lauer & Okon Chemische Verfahrens-& Softwareentwicklung, E-mail: cvs-hd@t-online.de, Heidelberg, 1997.
23. J. E. Bol, C. Buning, P. Comba, J. Reedijk, M. Ströhle, J. Comput. Chem. 1998, 19, 512.
24. H. H. Brintzinger, M. H. Prosenc, F. Schaper, A. Weeber, U. Wieser, J. Mol. Structure, in press.
25. J. D. Dunitz, Acta Crystallogr. 1995, B51, 619.
26. D. Braga, Chem. Rev. 1992, 92, 633.
27. D. Braga, F. Greponi, Organometallics 1992, 11, 711.
28. C. P. Brock, Y. Fu, Acta Crystallogr., Sect. B 1997, 53, 928.
29. J. Bartol, P. Comba, M. Melter, M. Zimmer, J. Comput. Chem., accepted.
30. K.-F. Tebbe, R. Buchem, Z. Anorg. Allg. Chem. 1998, 624, 679.
31. J. S. Miller, D. T. Glatzhofer, D. M. O'Hare, W. M. Reiff, A. Chakraborty, A. J. Epstein, Inorg. Chem. 1989, 28, 2930.
32. J. S. Miller, J. H. Zhang, W. M. Reiff, J. Am. Chem. Soc. 1987, 109, 4584.
33. D. Stein, H. Sitzmann, R. Boese, J. Organomet. Chem. 1991, 421, 275.
34. D. Stein, H. Sitzmann, R. Boese, E. Dormann, H. Winter, J. Organomet. Chem. 1991, 412, 143.
35. R. P. Hughes, A. S. Kowalski, J. R. Lomprey, A. L. Rheingold, Organometallics 1994, 13, 2691.
36. R. Boese, D. Blaser, N. Kuhn, S. Stubenrauch, Z. Kristallogr. 1993, 205, 282.
37. J. A. Burman, M. L. Hays, D. J. Burkey, P. S. Tanner, T. P. Hanusa, J. Organomet. Chem. 1994, 479, 135.
38. P. Seiler, J. D. Dunitz, Acta Crystallogr., Sect. B 1980, 36, 2946.
39. R. U. Kirss, A. Quazi, C. H. Lake, M. R. Churchill, Organometallics 1993, 12, 4145.
40. J. Shimei, L. Li, Y. Guangdi, L. Juzheng, Jiegou Huaxue (J. Struct. Chem.) 1988, 7, 222.
41. D. C. Liles, A. Shaver, E. Singleton, M. B. Wiege, J. Organomet. Chem. 1985, 288, C33.
42. L.-H. Lai, Z.-Y. Zhang, M.-C. Shao, Chem. Res. Chin. Univ. 1992, 8, 258.
43. J. C. A. Boeyens, D. C. Levendis, M. I. Bruce, M. L. Williams, J. Crystallogr. Spectrosc. Res. 1986, 16, 519.
44. D. O'Hare, J. C. Green, T. P. Chadwick, J. S. Miller, Organometallics 1988, 7, 1335.
45. M. B. Laing, K. N. Trueblood, Acta Crystallogr. 1965, 19, 373.
46. M. J. Drewitt, S. Barlow, D. O'Hare, J. M. Nelson, P. Nguyen, I. Manners, J. Chem. Soc., Chem. Commun. 1996, 2153.
47. M. Hillman, J. D. Austin, Organometallics 1987, 6, 1737.
48. T.-Y. Dong, H.-M. Lin, M.-Y. Hwang, T.-Y. Lee, L.-H. Tseng, S.-M. Peng, G.-H. Lee, J. Organomet. Chem. 1991, 414, 227.
49. J. M. Nelson, A. J. Lough, I. Manners, Angew. Chem. Int. Ed. Engl. 1994, 33, 989.
50. S. Ohba, Y. Saito, S. Kamiyama, A. Kasahara, Acta Crystallogr. Sect. C: Cryst. Struct. Commun. 1984, 40, 53.
51. K. Hashidzume, H. Tobita, H. Ogino, Organometallics 1995, 14, 1187.
52. S. Ohba, Y. Saito, T. Ishii, S. Kamiyama, A. Kasahara, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1985, 41, 709.
53. K. Hafner, C. Mink, H. J. Lindner, Angew. Chem. Int. Ed. Engl. 1994, 33, 1479.
54. T.-Y. Dong, S.-H. Lee, J. Organomet. Chem. 1995, 487, 77.
55. M. Hillman, E. Fujita, J. Organomet. Chem. 1978, 155, 99.
56. M. Hillman, E. Fujita, H. Dauplaise, A. Kvick, R. C. Kerber, Organometallics 1984, 3, 1170.
57. M. Hisatome, K. Nakanishi, K. Yamakawa, K. Kozawa, T. Uchida, Bull. Chem. Soc. Jpn. 1992, 65, 3275.
58. L. D. Spaulding, M. Hillman, G. J. B. Williams, J. Organomet. Chem. 1978, 155, 109.
59. M. Hisatome, J. Watanabe, K. Yamakawa, K. Kozawa, T. Uchida, Nippon Kagaku Kaishi (J. Chem. Soc. Jpn.) 1985, 572.
60. M. Hisatome, R.-I. Yamashita, J. Watanabe, K. Yamakawa, Y. Iitaka, Bull. Chem. Soc. Jpn. 1988, 61, 1687.
61. M. Hisatome, Y. Kawaziri, K. Yamakawa, Y. Iitaka, Tetrahedron Lett. 1979, 1777.
62. M. Hisatome, J. Watanabe, K. Yamakawa, K. Kozawa, T. Uchida, J. Organomet. Chem. 1984, 262, 365.
63. M. Hisatome, J. Watanabe, Y. Kawajiri, K. Yamakawa, Organometallics 1990, 9, 497.
64. M. Hisatome, Y. Kawajiri, K. Yamakawa, Y. Harada, Y. Iitaka, Tetrahedron Lett. 1982, 23, 1713.
65. A. Almenningen, A. Haaland, S. Samdal, J. Brunvoll, J. L. Robbins, J. C. Smart, J. Organomet. Chem. 1979, 173, 293.
66. A. Haaland, Acc. Chem. Res. 1979, 12, 415.