Molecular Mechanics (MM3) Parameterization for Oxocarbenium Ions

Journal of Computational Chemistry

Volumn 21, Issue 5, 2000, Pages 329-339

  Liang, Guyan ^a,b   Sorensen, Jennifer B ^a   Whitmire, David ^a,c   Bowen, J Phillip ^a  

^a UNIVERSITY OF GEORGIA   (United States)

^b SANOFI   (France)

^c Tennessee Technological University   (United States)

Author keywords

Carbohydrate hydrolysis; Force field; MM3; Molecular mechanics; Oxocarbenium ion; Parameterization

Indexed keywords

EID: 0000501142     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(20000415)21:5<329::AID-JCC1>3.0.CO;2-0     Document Type: Article

References (17)

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9. Program developed by G. Liang and J. P. Bowen, Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia.
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11. These scaling factors were found in previous research. Comparisons of vibrational frequencies between Gaussian results (at MP2/6-31+G* level of theory), and experimental results have been made for some molecules with known gas phase IR spectra (e.g., methanol, ethanol, dimethylether, methylethylether, and hydroxylamine). It was found that the average scaling factor is 0.975 for OH stretching and 0.95 for other modes.
12. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision B; Gaussian, Inc., Pittsburgh, PA, 1992.
13. The Sybyl program is available from Tripos Inc., 1699 South Hanley Road, Suite 303, St. Louis, MO 63144.
14. The full set of torsional curves, detailed geometric data, and vibrational frequency comparisons is available from the authors upon request.
15. Allinger, N. L.; Rahman, M.; Lii, J.-H. J Am Chem Soc 1990, 112, 8293.
16. Program developed by J.-H. Lii and N. L. Allinger, Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia.
17. Program developed by G. Y. Liang and J. P. Bowen, Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia.