Computational methods for conformational analysis of unsymmetrical 1,3-diamines: 3-aminotropanes

Journal of Computational Chemistry

Volumn 20, Issue 13, 1999, Pages 1371-1378

  Lewin, Anita H ^a   Sorensen, Jennifer B ^b   Dustman, John A ^b   Bowen, J Phillip ^b  

^a RTI INTERNATIONAL   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

1,3 diamines; 3 aminotropane; ab initio calculations; AM1; AM1 SM2; Gaussian94; MM3; Molecular mechanics; Protonated amines; Semiempirical; Spartan

Indexed keywords

EID: 0001538041     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199910)20:13<1371::AID-JCC4>3.0.CO;2-R     Document Type: Article

References (6)

1. Liang, G.; Chen, X.; Dustman, J. A.; Lewin, A. H.; Bowen, J. P. J Comput Chem 1997, 18, 1371.
2. Lewin, A. H.; Burgess, J.; Sun, G.; Fudala, L. Magn Res Chem, submitted.
3. Spartan 4.0 and 5.0, available from Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, CA 92715.
4. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, G. 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.; Peng, C. Y.; Ayala, P. 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.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A., Eds., Gaussian94, Revision E.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
5. Tripos, Inc., 1699 South Hanley Road, Suite 303, St. Louis, MO 63144.
6. Eliel, E. L.; Kandasamy, D.; Yen, C-Y.; Hargrave, K. D. J Am Chem Soc 1980, 102, 3698.