Ab initio SCF and DFT study of configuration and reactivity of silacarbamic acid

Chemical Papers

Volumn 51, Issue 4, 1997, Pages 185-192

  Remko, M ^a  

^a Physics and Informatics   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031498401     PISSN: 03666352     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (52)

1. March, J., Advanced Organic Chemistry. Reactions, Mechanisms and Structure. Fourth Edition. Wiley & Sons, New York, 1992.
2. Raabe, G. and Michl, J., Chem. Rev. 85, 419 (1985).
3. Damrauer, R. and Hankin, J. A., Chem. Rev. 95, 1137 (1995).
4. Withnall, R. and Andrews, L., J. Phys. Chem. 89, 3261 (1985).
5. Chmielecka, J., Chojnowski, J., Eaborn, C., and Stancyk, W. A., J. Chem. Soc., Chem. Commun. 1987, 1337.
6. Patyk, A., Sander, W., Gauss, J., and Cremer, D., Angew. Chem., Int. Ed. 28, 898 (1989).
7. Remko, M., Chem. Papers 43, 601 (1989).
8. Remko, M., Liedl, K. R., and Rode, B. M., J. Chem. Soc., Faraday Trans. 89, 2375 (1993).
9. Remko, M. and Rode, B. M., Theochem, J. Mol. Struct. 339, 125 (1995).
10. Kydd, R. A. and Rauk, A., J. Mol. Struct. 77, 227 (1981).
11. VanAlsenoy, C., Williams, J. O., and Schaefer, L., Theochem, J. Mol. Struct. 76, 179 (1981).
12. Manning, J., Klimkowski, V. J., Siam, K., Ewbank, J. D., and Schaefer, L., Theochem, J. Mol. Struct. 139, 305 (1986).
13. Buckingham, A. D., Handy, N. C., Rice, J. E., Somasundram, K., and Dijkgraaf, C., J. Comput. Chem. 7, 283 (1986).
14. Remko, M. and Scheiner, S., Theochem, J. Mol. Struct. 180, 175 (1988).
15. Remko, M. and Scheiner, S., Theochem, J. Mol. Struct. 181, 19 (1988).
16. Remko, M., Collect. Czech. Chem. Commun. 53, 1141 (1988).
17. Remko, M., Z. Phys. Chem. (Leipzig) 271, 575 (1990).
18. Baudekar, J. and Okuzumi, Y., Theochem, J. Mol. Struct. 281, 113 (1993).
19. Wang, Q., Stidham, H. D., and Papadimitrakopolos, F., Spectrochim. Acta, A 50, 421 (1994).
20. Wolff, M. E. (Editor), Burger's Medicinal Chemistry. Wiley, New York, 1981.
21. Čižmárik, J., Borovanský, A., and Švec, P., Pharmazie 33, 297 (1978).
22. Kozlovský, J., Čižmárik, J., Pešák, M., Inczinger, F., and Borovanský, A., Arzneim.-Forsch./Drug Res. 32, 1032 (1982).
23. Gregáň, F., Kettmann, V., Novomeský, P., Račanská, E., and Švec, P., Farmaco 48, 375 (1993).
24. Gregáň, F., Remko, M., Račanská, E., and Csöllei, J., Boll. Chim. Farm. 134, 454 (1995).
25. Gregáň, F., Račanská, E., and Remko, M., Pharmazie 50, 772 (1995).
26. Gregáň, F., Kettmann, V., Novomeský, P., Polášek, E., and Sivý, J., Farmaco 50, 829 (1995).
27. Krishnan, R., Frisch, M. J., and Pople, J. A., J. Chem. Phys. 72, 4244 (1980).
28. Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M., Chem. Phys. Lett. 157, 479 (1989).
29. Bartlett, R. J., J. Phys. Chem. 93, 1697 (1989).
30. Gill, P. M. W., Johnson, B. G., and Pople, J. A., Chem. Phys. Lett. 197, 499 (1992).
31. Becke, A. D., Phys. Rev., A 38, 3098 (1988).
32. Parr, R. G. and Yang, W., Density-Functional Theory of Atoms and Molecules. Oxford University Press, Oxford, 1994.
33. Neumann, R., Nobes, R. H., and Handy, N. C., Mol. Phys. 87, 1 (1996).
34. Hariharan, P. C. and Pople, J. A., Theor. Chim. Acta 28, 213 (1973).
35. Krishnan, R., Binkley, J. S., Seeger, R., and Pople, J. A., J. Chem. Phys. 72, 650 (1980).
36. Frisch, M. J., Pople, J. A., and Binkley, J. S., J. Chem. Phys. 80, 3265 (1984).
37. Gaussian 94 (Revision B.2). Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. A., Keith, T. A., Peterson, A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Ayala, C. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Barker, J., Stewart, J. P., Head-Gordon, M., Gonzales, C., and Pople, J. A., Gaussian Inc., Pittsburgh, 1995.
38. Taft, R. W. and Thompson, R. D., Prog. Phys. Org. Chem. 16, 1 (1987).
39. Bagno, A., Lucchini, V., and Scorrano, G., J. Phys. Chem. 95, 345 (1991).
40. Rasul, G., Prakash, G. K. S., and Olah, G. A., J. Org. Chem. 59, 2552 (1994).
41. Politzer, P., Huheey, J. E., Murray, J. S., and Grodzicki, M., Theochem, J. Mol. Struct. 259, 99 (1992).
42. Remko, M., Liedl, K. R., and Rode, B. M., J. Chem. Soc., Perkin Trans. II 1996, 1743.
43. March, J., Advanced Organic Chemistry. Reactions, Mechanisms and Structure. Fourth Edition, p. 886. Wiley & Sons, New York, 1992.
44. West, R., Yokelson, H. B., Gillette, G. R., and Millevolte, A. J., in Silicon Chemistry. (Corey, J. Y., Corey, F. R., and Caspar, P. P., Editors.) P. 269-281. Ellis Korwood, Chichester, 1988.
45. Kapp, J., Remko, M., and Schleyer, P. V. R., J. Am. Chem. Soc. 118, 5745 (1996).
46. Grev, R. S. and Schaefer III, H. F., J. Am. Chem. Soc. 109, 9577 (1987).
47. Yokelson, H. B., Millevolte, A. J., Adams, B. R., and West, R., J. Am. Chem. Soc. 109, 4116 (1987).
48. Kapp, J., Remko, M., and Schleyer, P. V. R., Inorg. Chem., in press.
49. Reed, A. E., Weinstock, R. B., and Weinhold, F. A., J. Chem. Phys. 83, 735 (1985).
50. Reed, A. E. and Weinhold, F., J. Chem. Phys. 83, 1786 (1985).
51. Reed, A. E. and Schleyer, P. V. R., J. Am. Chem. Soc. 112, 1434 (1990).
52. Glendening, E. D., Reed, A. E., Carpenter, J. E., and Weinhold, F., The NBO Program, Version 3.1.