cis and trans conformations in 3-substituted thietane-1-oxide

Journal of Molecular Structure: THEOCHEM

Volumn 713, Issue 1-3, 2005, Pages 207-213

  Contreras, J Guillermo ^a   Marcela Hurtado, S ^a   Gerli, Lorena A ^a   Madariaga, Sandra T ^b  

^a UNIVERSITY OF CONCEPCIÓN   (Chile)

^b UNIVERSIDAD AUSTRAL DE CHILE   (Chile)

Author keywords

Isomerization cis trans; NMR calculations; Substituted thietane oxide

Indexed keywords

THIETANE DERIVATIVE;

ARTICLE; CHEMICAL BOND; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; CIS TRANS ISOMERISM; ELECTRON; ENERGY TRANSFER; GEOMETRY; MATHEMATICAL MODEL; MOLECULAR MODEL; PHASE TRANSITION; POLARIZATION; PROTON NUCLEAR MAGNETIC RESONANCE; SUBSTITUTION REACTION; THEORETICAL STUDY; THERMODYNAMICS;

EID: 10644263207     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.014     Document Type: Article

References (29)

1. E. Block, R.E. Penn, R.J. Olsen, and P.F. Sherwin J. Am. Chem. Soc. 98 1976 1264 1265
2. J.G. Contreras, and S.T. Madariaga Bol. Soc. Chil. Quim. 45 2000 469 478
3. J.G. Contreras, and S.T. Madariaga J. Mol. Struct. (Theochem) 572 2001 235 242
4. C.R. Johnson, and W.O. Siegl Tetrahedron Lett. 1969 1879 1882
5. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.
6. S. Mertius, and J. Tomasi J. Chem. Phys. 65 1982 239 246
7. M. Cossi, V. Barone, R. Cammi, and J. Tomasi Chem. Phys. Lett. 255 1996 327 333
8. M.T. Cances, V. Mennucci, and J. Tomasi J. Chem. Phys. 107 1997 3032 3037
9. V. Barone, M. Cossi, and J. Tomasi J. Chem. Phys. 107 1997 3210 3221
10. V. Barone, M. Cossi, and J. Tomasi J. Comput. Chem. 19 1998 404 409
11. J. Tomasi, and M. Persico Chem. Rev. 94 1994 2027 2033
12. J.G. Contreras, and S.T. Madariaga J. Phys. Org. Chem. 16 2003 47 52
13. K. Wolinski, J.F. Hilton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251 8260
14. J.R. Cheeseman, G.W. Trucks, T.A. Keith, and M.J. Frisch J. Chem. Phys. 104 1996 5497 5509
15. J. Foresman, and A. Frisch Exploring Chemistry with Electronic Structure Methods second ed. 1996 Gaussian, Inc. Pittsburgh, PA
16. O. Kennard, D.G. Watson, F.H. Allen, N.W. Isaacs, W.D.S. Motherwell, R.C. Pettersen, W.G. Town. Molecular Structures and Dimensions, Vol. A1, Crystallographic Data Centre, Cambridge, 1972.
17. J.G. Contreras, and S.T. Madariaga J. Phys. Org. Chem. 13 2000 187 191
18. H.J.M. Bowen, J. Donahue, D.G. Jenkin, O. Kennard, P.J. Wheatley, D.H. Whiffen. Tables of Interatomic Distances and Configuration in Molecules and Ions, The Chemical Society, London, Special Publication No. 11, 1958.
19. D. Cremer, O.V. Dorofeeva, and V.S. Mastryukov J. Mol. Struct. 75 1981 225 240
20. C.R. Johnson, and W.O. Siegl J. Am. Chem. Soc. 91 1969 2796 2797
21. J.B. Lambert, and J.D. Roberts J. Am. Chem. Soc. 87 1965 3884 3890
22. W.G. Klemperer Angew. Chem. Int. Ed. Engl. 17 1978 246 254
23. F. Baboneau, and J. Maquet Polyhedron 19 2000 315 322
24. E. Kolehmainen, K. Laihia, J. Korvola, V.S. Kaganovich, M.I. Rybinskaya, and Z.A. Kerzina J. Organometall. Chem. 487 1995 215 221
25. V. Tsikaris, V. Moussis, M. Sakarellos-Daitsiotis, and C. Sakarellos Tetrahedron Lett. 41 2000 8651 8654
26. R.E. Wasylishen, S. Mooibroek, and J.B. Macdonald J. Chem. Phys. 81 1984 1057 1059
27. L.J. Bellamy The Infrared Spectra of Complex Molecules 1962 Methuen and Co. Ltd New York
28. N.B. Colthup, L.H. Daly, and S.E. Wiberly Introduction to Infrared and Raman Spectroscopy 1964 Academic Press New York
29. GaussView, Revision 2.0, Gaussian Inc., Pittsburgh, PA, 1998.