Elucidating the origin of conformational energy differences in substituted 1,3-dioxanes: A combined theoretical and experimental study

Journal of Organic Chemistry

Volumn 61, Issue 11, 1996, Pages 3662-3668

  Cieplak, Piotr ^a,b   Howard, Allison E ^a   Powers, Jay P ^c   Rychnovsky, Scott D ^c   Kollman, Peter A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF WARSAW   (Poland)

^c University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000514117     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo951918p     Document Type: Article

References (16)

1. Howard, A. E.; Cieplak, P.; Kollman, P. A. J. Comput. Chem. 1995, 16, 243-261.
2. Rychnovsky, S. D.; Skalitzky, D. J. Tetrahedron Lett. 1990, 31, 945-948.
3. Rychnovsky, S. D.; Yang, G.; Powers, J. P. J. Org. Chem. 1993, 58, 5251-5255.
4. Frisch, M. J.; Head-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb, M.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Topiol, S.; Pople, J. A. Gaussian 90, Revision J, 1990.
5. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440-467.
6. Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S., Jr.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765-784.
7. Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230-252.
8. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Kollman, P. A. J. Am. Chem. Soc. 1993, 115, 9620-9631.
9. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, J. K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
10. Pearlman, D. A.; Case, D. A.; Caldwell, J. C.; Seibel, G. L.; Singh, U. C.; Weiner, P.; Kollman, P. A. AMBER 4.0, University of California, San Francisco, 1991.
11. Gough, C. A.; DeBolt, S. E.; Kollman, P. A. J. Comput. Chem. 1992, 13, 963-970.
12. Allinger, N. L. MM3 (87-Force Field) programming responsibility: MM3, Y. H. Yuh; molecular vibration, R. Lii), University of Georgia, 1989.
13. Allinger, N. L. MM3 (87-Force Field) programming responsibility: MM3, Y. H. Yuh; molecular vibration, R. Lii), University of Georgia, 1989.
14. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269-10280.
15. Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 8127.
16. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129-145.