Molecular mechanics study of oligomeric models for poly(ferrocenylsilanes) using the extensible systematic forcefield (ESFF)

Journal of the American Chemical Society

Volumn 118, Issue 32, 1996, Pages 7578-7592

  Barlow, Stephen ^a   Rohl, Andrew L ^a,b   Shi, Shengua ^c,d   Freeman, Clive M ^d   O'Hare, Dermot ^a,e  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b CURTIN UNIVERSITY   (Australia)

^c Alanex Corporation   (United States)

^d ACCELRYS INC   (United States)

^e ROYAL SOCIETY OF CHEMISTRY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

FERROCENE DERIVATIVE; POLYMER;

ARTICLE; CRYSTALLOGRAPHY; DRUG STRUCTURE; MODEL; MOLECULAR DYNAMICS;

EID: 0029782448     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953680s     Document Type: Article

References (44)

1. Foucher, D. A.; Tang, B.-Z.; Manners, I. J. Am. Chem. Soc. 1992, 114, 6246-6248.
2. Manners, I. Adv. Mater. 1994, 6, 68-71 and references therein.
3. Manners, I. Chem. Br. 1996, 32, 46-49 and references therein.
4. Foucher, D. A.; Ziembinski, R.; Tang, B.-Z.; Macdonald, P. M.; Massey, J.; Jaeger, C. R.; Vansco, G. J.; Manners, I. Macromolecules 1993, 26, 2878-2884.
5. Foucher, D.; Ziembinski, R.; Petersen, R,; Pudelski, J.; Edwards, M.; Ni, Y. Z.; Massey, J.; Jaeger, C. R.; Vansco, G. J.; Manners, I. Macromolecules 1994, 27, 3992-3999.
6. Nguyen, M. T.; Diaz, A. F.; Dement'ev, V. V.; Pannell, K. H, Chem. Mater. 1993, 5, 1389-1394.
7. Pudelski, J. K.; Foucher, D. A.; Macdonald, P. M.; Honeyman, C. H.; Manners, I.; Barlow, S.; O'Hare, D. Macromolecules 1996, 29, 1894-1903.
8. Foucher, D. A.; Manners, I. Makromol. Chem., Rapid Commun. 1993, 14, 63-66.
9. Foucher, D. A.; Edwards, M.; Burrow, R. A.; Lough, A. J.; Manners, I. Organometallics 1994, 13, 4959-4966.
10. Honeyman, C. H.; Foucher, D. A.; Dahmen, F. Y.; Rulkens, R.; Lough, A. J.; Manners, I. Organometallics 1995, 14, 5503-5512.
11. Pudelski, J. K.; Gates, D. P.; Rulkens, R.; Lough, A. J.; Manners, I. Angew. Chem., Int. Ed. Engl. 1995, 34, 1506-1508.
12. Nelson, J. M.; Rengel, H.; Manners, I. J. Am. Chem. Soc. 1993, 115, 7035-7036.
13. Nelson, J. M.; Lough, A. J.; Manners, I. Angew. Chem., Int. Ed. Engl. 1994, 33, 989-991.
14. Rulkens, R.; Lough, A. J.; Manners, I. J. Am. Chem. Soc. 1994, 116, 797-798.
15. Rasburn, J.; Petersen, R.; Jahr, T.; Rulkens, R.; Manners, I.; Vansco, G. J. Chem. Mater. 1995, 7, 871-877.
16. Ni, Y.; Rulkens, R.; Pudelski, J. K.; Manners, I. Makromol. Chem., Rapid Commun. 1995, 16, 637.
17. Reddy, N. P.; Yamashita, H.; Tanaka, M. J. Chem. Soc., Chem. Commun. 1995, 2263-2264.
18. Rulkens, R.; Ni, Y. Z.; Manners, I. J. Am. Chem. Soc. 1994, 116, 12121-12122.
19. Hmyene, M.; Yasser, A.; Escorne, M.; Percheron-Guegan, A.; Garnier, F. Adv. Mater. 1994, 6, 564-568.
20. Tang, B.-Z.; Petersen, R.; Foucher, D. A.; Lough, A.; Coombs, N.; Sodhi, R.; Manners, I. J. Chem. Soc., Chem. Commun. 1993, 523-525.
21. Petersen, R.; Foucher, D. A.; Lough, A. J.; Manners, I. Phosphorus. Sulfur and Silicon and the Related Elements 1994, 93, 359-360.
22. Foucher, D. A.; Honeyman, C. H.; Nelson, J. M.; Tang, B. Z.; Manners, I. Angew, Chem., Int. Ed. Engl. 1993, 32, 1709-1711.
23. Lough, A. J.; Manners, I.; Rulkens, R. Acta Crystallogr. 1994, C50, 1667-1669.
24. Pannell, K. H.; Dementiev, V. V.; Li, H.; Cervantes-Lee, F.; Nguyen, M. T.; Diaz, A. F. Organometallics 1994, 13, 3644-3650.
25. Barlow, S.; Murphy, V. J.; Evans, J. S. O.; O'Hare, D. Organometallics 1995, 14, 3461-3474.
26. Grant, G. H.; Richards, W. G. Computational Chemistry, Chapter 3; OUP: Oxford, 1995.
27. Bukert, U.; Allinger, N. L. Molecular Mechanics. ACS Monograph 177; American Chemical Society: Washington, 1982.
28. Desiraju, G. R. Crystal Engineering: The Design of Organic Solids; Elsevier: Amsterdam, 1989.
29. Li, H.; Poulos, T. L. Acta Crystallogr. 1995, D51, 21-32.
30. Ferro, D. R.; Ragazzi, M.; Bruckner, S.; Meille, S. V. Macromolecular Symposia 1995, 89, 529-542.
31. Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551-8566.
32. Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765-784.
33. Doman, T. N.; Landis, C. R.; Bosnich, B. J. Am. Chem. Soc. 1992, 114, 7264-7272.
34. Doman, T. N.; Hollis, T. K.; Bosnich, B. J. Am. Chem. Soc. 1995, 117, 1352-1368.
35. Rudzinski, J. M.; Osawa, E. J. Phys. Org. Chem. 1993, 6, 107-112.
36. Rudzinski, J. M.; Osawa, W. J. Phys. Org. Chem. 1992, 5, 382-394.
37. Castonguay, L. A.; Rappé, A. K.; Casewit, C. J. J. Am. Chem. Soc. 1991, 113, 7177-7183.
38. Burton, V. J.; Deeth, R. J. J. Chem. Soc., Chem. Commun. 1995, 573-574.
39. Shi, S.; Yan, L.; Shaulsky, J.; Thacher, T. A New Forcefield, ESFF, for Molecular Modalling of Organic, Inorganic and Organometallic Systems, Manuscript in preparation.
40. Swope, W. C.; Ferguson, D. M. J. Comput. Chem. 1992, 13, 585-594.
41. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover: New York, 1980.
42. Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219.
43. Discover 3.2; developed and distributed by Molecular Simulations, Inc., 9685 Scranton Road, San Diego, CA 92121.
44. Williams, D. E. Acta Crystallogr, 1971, C51, 452.