Investigation of the stereoelectronic properties in 1,2-difluorocyclopropane and 1,2-difluorocyclohexane: Evaluation of the gauche effect

Journal of Molecular Structure: THEOCHEM

Volumn 807, Issue 1-3, 2007, Pages 159-162

  Freitas, Matheus P ^a   Rittner, Roberto ^b  

^a FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Gauche effect; NBO analysis; Theoretical calculations

Indexed keywords

EID: 33847120345     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.12.021     Document Type: Article

References (17)

1. Smith M.B. Organic Synthesis (1994), McGraw-Hill, New York
2. Kay J.B., Robinson J.B., Cox B., and Polkonja D. J. Pharm. Pharmacol. 22 (1970) 214
3. Pophristic V., and Goodman L. Nature 411 (2001) 565
4. Bickelhaupt F.M., and Baerends E.J. Angew. Chem. Int. Ed. 42 (2003) 4183
5. Goodman L., Gu H., and Pophristic V. J. Phys. Chem. A 109 (2005) 1223
6. Epiotis N.D. J. Am. Chem. Soc. 95 (1973) 3087
7. Epiotis N.D., Bjorkquist D., Bjorkquist L., and Sarkanen S. J. Am. Chem. Soc. 95 (1973) 7558
8. Goodman L., and Sauers R.R. J. Chem. Theory Comput. 1 (2005) 1185
9. Senderowitz H., and Fuchs B. J. Mol. Struct. (THEOCHEM) 395-396 (1997) 123
10. Brunck T.K., and Weinhold F. J. Am. Chem. Soc. 101 (1979) 1700
11. Gauze G.F., Tormena R., Basso E.A., and Tormena C.F. Chem. Phys. Lett. 426 (2006) 176
12. Wiberg K.B., Murcko M.A., Laidig K.E., and MacDougall P.J. J. Phys. Chem. 94 (1990) 6956
13. Wiberg K.B. Acc. Chem. Res. 29 (1996) 229
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomeli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN98, Revision A.7, Gaussian, Inc., Pittsburgh, 1998.
15. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1. (Included in the GAUSSIAN 98 package of programs).
16. Contreras R.H., Esteban A.L., Diez E., Della E.W., Lochert I.J., Santos F.P., and Tormena C.F. J. Phys. Chem. A 110 (2006) 4266
17. Tormena C.F., Rittner R., Contreras R.H., and Peralta J.E. J. Phys. Chem. A 108 (2004) 7762