Substituent interactions in trans-2-substituted methoxycyclohexanes: An explanation to the conformational behaviour in a chemometric and theoretical view

Journal of Molecular Structure: THEOCHEM

Volumn 618, Issue 3, 2002, Pages 219-224

  Freitas, M P ^a   Tormena, C F ^a   Luizar C ^a   Ferreira, M M C ^a   Rittner, R ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Conformational analysis; Principal component analysis; Substituent interactions; Theoretical calculations; Trans 2 Substituted methoxycyclohexanes

Indexed keywords

CYCLOHEXANE DERIVATIVE; METHOXYCYCLOHEXANE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL REACTION; CONFORMATION; DIPOLE; ENERGY; HARDNESS; MOLECULAR INTERACTION; PRINCIPAL COMPONENT ANALYSIS; REACTION ANALYSIS;

EID: 0037195820     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00414-1     Document Type: Article

References (24)

1. N.S. Zefirov, V.V. Samoshin, O.A. Subbotin, V.I. Baranenkov, S. Wolfe, Tetrahedron 34 (1978) 2953.
2. M.C. Carreño, J.C. Carretero, J.L. Ruano, J.H. Rodriguez, Tetrahedron 46 (1990) 5649.
3. R.J. Abraham, T.A.D. Smith, W.A. Thomas, J. Chem. Soc., Perkin Trans. 2 (1996) 1949.
4. M.P. Freitas, C.F. Tormena, R. Rittner, J. Mol. Struct. 570 (2001) 175.
5. N.S. Zefirov, L.G. Gurvich, A.S. Shashkov, Tetrahedron 32 (1976) 1211.
6. G.D. Rockwell, T.B. Grindley, Aust. J. Chem. 49 (1996) 379.
7. E.L. Eliel, M.H. Gianni, Tetrahedron (1962) 97.
8. K.R. Beebe, R.J. Pell, M.B. Seasholtz, Chemometrics: A Practical Guide, Wiley, New York, 1998.
9. E.L. Canto, L. Tasic, R.E. Bruns, R. Rittner, Magn. Reson. Chem. 39 (2001) 316.
10. M.G. Constantino, V. Lacerda Jr., G.V.J. Silva, L. Tasic, R. Rittner, J. Mol. Struct. 597 (2001) 129.
11. F.H. Allen, M.J. Doyle, T.P.E.A.D. Heyde, Acta Crystallogr. Sect. B 47 (1991) 412.
12. GAUSSIAN 98, Revision A.7, Gaussian Inc., Pittsburgh, PA, USA, 1998.
13. J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, Second Ed., 1996.
14. N.S. Zefirov, Tetrahedron 33 (1977) 3193.
15. N.D. Epiotis, J. Am. Chem. Soc. 95 (1973) 3087.
16. K.B. Wiberg, M.A. Murcko, K.E. Laidig, P.J. MacDougall, J. Phys. Chem. 94 (1990) 6956.
17. K.B. Wiberg, Acc. Chem. Res. 29 (1996) 229.
18. H. Senderowitz, B. Fuchs, J. Mol. Struct. (THEOCHEM) 395-396 (1997) 123.
19. P.R. Rablen, R.W. Hoffmann, D.A. Hrovat, W.T. Borden, J. Chem. Soc., Perkin Trans. 2 (1999) 1719.
20. B. Ganguly, B. Fuchs, J. Org. Chem. 65 (2000) 558.
21. Z.-H. Li, K.-N. Fan, M.W. Wong, J. Phys. Chem. A 105 (2001) 10890.
22. A. Rauk, Orbital Interaction Theory of Organic Chemistry, Wiley, New York, 1994.
23. R.G. Pearson, J. Chem. Educ. 64 (1987) 561.
24. Pirouette, Infometrix, Washington, DC, 1996.