Extension of the PDDG/PM3 semiempirical molecular orbital method to sulfur, silicon, and phosphorus

Journal of Chemical Theory and Computation

Volumn 1, Issue 5, 2005, Pages 817-823

  Tubert Brohman, Ivan ^a   Guimarães, Cristiano Ruch Werneck ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 30444451496     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct0500287     Document Type: Article

References (30)

1. Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970.
2. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899-4917.
3. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 7, 3902-3909.
4. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221-264.
5. Thiel, W.; Voityuk, A. A. J. Phys. Chem. 1996, 100, 616-626.
6. Gogonea, V.; Suarez, D.; Van der Vaart, A.; Merz, K. M., Jr. Curr. Opin. Struct. Biol. 2001, 11, 217-223.
7. Acevedo, O.; Jorgensen, W. L. Org. Lett. 2004, 6, 2881-2884.
8. Vayner, G.; Houk, K. N.; Jorgensen, W. L.; Brauman, J. I. J. Am. Chem. Soc. 2004, 126, 9054-9058.
9. Guimaraes, C. R. W.; Repasky, M., P.; Chandrasekhar, J.; Tirado-Rives, J.; Jorgensen, W. L. J. Am. Chem. Soc. 2003, 125, 6892-6899.
10. Guimarães, C. R. W.; Udier-Blagović, M.; Jorgensen, W. L. J. Am. Chem. Soc. 2005, 127, 3577-3588.
11. Chandrasekhar, J.; Shariffskul, S.; Jorgensen, W. L. J. Phys. Chem. B 2002, 106, 8078-8085.
12. Ruiz-Pernia, J. J.; Silla, E.; Tunon, I.; Marti, S.; Moliner, V. J. Phys. Chem. B 2004, 108, 8427-8433.
13. Ranaghan, K. E.; Mulholland, A. J. Chem. Commun. 2004, 1238-1239.
14. Devi-Kesavan, L. S.; Garcia-Viloca, M.; Gao, J. Theor. Chem. Acc. 2003, 109, 133-139.
15. Devi-Kesavan, L. S.; Gao, J. J. Am. Chem. Soc. 2003, 125, 1532-1540.
16. Kaminski, G. A.; Jorgensen, W. L. J. Phys. Chem. B 1998, 102, 1787-1796.
17. Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J. Comput. Chem. 2002, 23, 1601-1622.
18. Tubert-Brohman, I.; Guimarães, C. R. W.; Repasky, M. P.; Jorgensen, W. L. J. Comput. Chem. 2004, 25, 138-150.
19. Stewart, J. J. P. J. Comput.-Aided Mol. Des. 1990, 4, 1-105.
20. Winget, P.; Clark, T. J. Comput. Chem. 2004, 25, 725-733.
21. Wong, M. W.; Wiberg, K. B. J. Am. Chem. Soc. 1992, 114, 7527-7535.
22. Gonzales, J. M.; Cox, R. S., III; Brown, S. T.; Allen, W. D.; Schaefer, H. F., III. J. Phys. Chem. 2001, 105, 11327.
23. Rablen, P. R.; Lockman, J. W.; Jorgensen, W. L. J. Phys. Chem. A 1998, 102, 3782-3797.
24. Gronert, S.; Lee, J. M. J. Org. Chem. 1995, 60, 6731-6736.
25. Solling, T. I.; Radom, L. Chem.-Eur. J. 2001, 7, 1516-1524.
26. Winget, P.; Horn, A. H. C.; Selcuki, C.; Martin, B.; Clark, T. J. Mol. Model. 2003, 9, 408-414.
27. Pilcher, G. In The Chemistry of Organophosphorus Compounds; Hartley, F. R., Ed.; John Wiley & Sons: New York, 1990; Vol. 1, pp 127-136.
28. Lopez, X.; York, D. M. Theor. Chem. Acc. 2003, 109, 149-159.
29. Directions, code, and parameter files for implementation of the PDDG methods in MOPAC are freely available for download at http://www. jorgensenresearch.com. The PDDG methods are also available in the BOSS program;
30. see http://www.cemcomco.com.