Trifluoromethanesulfenyl acetate, CF3S-OC(O)CH3, and trifluoromethanesulfenyl trifluoroacetate, CF3S-OC(O)CF3: Unexpected conformational properties

Journal of Physical Chemistry A

Volumn 109, Issue 16, 2005, Pages 3739-3744

  Ulic, Sonia E ^a,b   Kosma, Areti ^d   Leibold, Christiane ^d   Della Védova, Carlos O ^a,c   Willner, Helge ^e   Oberhammer, Heinz ^d  

^a Centro de Quimica Inorganica   (Argentina)

^b DEPARTAMENTO DE CIENCIAS BÁSICAS   (Argentina)

^c Centro Científico y Tecnológico Consejo Nacional de Investigaciones Científicas y Técnicas   (Argentina)

^d UNIVERSITY OF TÜBINGEN   (Germany)

^e UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CONFORMATIONS; ELECTRON DIFFRACTION; INFRARED SPECTROSCOPY; OPTIMIZATION; PHOTOCHEMICAL REACTIONS; QUANTUM THEORY; SUBSTITUTION REACTIONS;

DIHEDRAL ANGLES; GAUCHE STRUCTURES; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMISTRY;

AROMATIC COMPOUNDS;

EID: 18444384212     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0443862     Document Type: Article

References (33)

1. Käss, D.; Oberhammer, H.; Brandes, D.; Blaschette, A. J. Mol. Struct. 1977, 40, 65.
2. Koput, J. J. Mol. Spectrosc. 1986, 115, 438.
3. Hedberg, L.; Hedberg, K.; Eller, P. G.; Ryan, R. R. Inorg. Chem. 1988, 27, 232.
4. Birk, M.; Friedl, R. R.; Cohen, E. A.; Picken, H. M. Sander, S. P. J. Chem. Phys. 1989, 91, 6588.
5. Mack, H.-G. Della Védova, C. O. Oberhammer, H. Angew. Chem., Int.Ed.Engl 1991, 50, 1145.
6. Hermann, A.; Niemeyer, J.; Mack, H.-G.; Kopitzky, R.; Beuleke, M.; Willner, H.; Christen, D.; Schäfer, M.; Bauder, A.; Oberhammer, H. Inorg. Chem. 2001, 40, 1672.
7. Marsden, C. J.; Smith, B. J. J. Phys. Chem. 1988, 92, 347.
8. Winnewisser, G.; Yamada K. M. T. Vib. Spectrosc. 1991, 1, 263.
9. Yokozeki, A.; Bauer, S. H. J. Phys. Chem. 1976, 80, 618.
10. Oberhammer, H. Unpublished results.
11. Marsden, C. J.; Oberhammer, H.; Lösking, O.; Willner, H. J. Mol. Struct. 1989, 193, 233.
12. Mack, H.-G.; Della Védova, C. O.; Oberhammer, H. J. Phys. Chem. 1992, 96, 9215.
13. Breitzer, J. G.; Smirnov, A. I.; Szczepura, L. F.; Wilson, S. R.; Rauchfuss, T. B. Inorg. Chem. 2001, 40, 1421-1429.
14. Winnewisser, G.; Lewen, F.; Thoswirth, S.; Behnke, M.; Hahn, J.; Gauss, J.; Herbst. E. Chem Eur. J. 2003, 9, 5501.
15. Baumeister, E.; Oberhammer, H.; Schmidt, H.; Steudel, R. Heleroatom Chem. 1991, 2, 633.
16. Steudel, R.; Schmidt, H.; Baumeister, E. Oberhammer, H.; Koritsanszky, T. J. Phys. Chem. 1995, 99, 8987.
17. Ulic, S. E.; Della Védova, C. O.; Hermann, A.; Mack, H.-G.; Oberhammer, H. Inorg. Chem. 2002, 41, 5699.
18. Scott, A. P.; Radom; L. J. Phys. Chem. 1996, 100, 16502-16513.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratman, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Menucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslovski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzales, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzales, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98 (Revision A.6); Gaussian, Inc.: Pittsburgh, PA, 1998.
20. Sipachev, V. A. J. Mol. Struct. 2001, 567-568, 67.
21. Sipachev, V. A. In Advances in Molecular Structure Research; Hargittai, L; Marginal M., Eds.; JAI Press Inc.: Greenwich, CT, 1999; Vol. 5, p 263.
22. Haas, A.; Lieb, M.; Zhang Y. J. Fluorine Chem. 1985, 29, 297.
23. Sauer D. T.; Shreeve J. M. Inorg. Syntheses 1973, 14, 42.
24. Ofaerhammer, H. Molecular Structure by Diffraction Methods; The Chemical Society: London, 1976; Vol. 4, p 24.
25. Atavin, E. G.; Vilkov, L. V. Instrum. Exp. Techn. (in Russian) 2002, 45, 27.
26. Borrajo, J.; Varetti, E. L.; Aymonino, P. J. Anales Asoc. Quím. Argentina 1980, 68, 49.
27. Hamilton, W. C. Acta Crystallogr. 1965, 18, 502.
28. DesMarteau, D. D:; Bernstein, P. A.; Hohorst, F. A. J. Am. Chem. Soc. 1971, 93, 3882.
29. Burton, C. A.; Shreeve, J. M. J. Am. Chem. Soc. 1976, 98, 6545.
30. Hermann, A.; Ulic, S. E.; Della Védova, C. O.; Mack, H.-G.; Oberhammer, H. J. Fluorine Chem. 2001, 112, 297.
31. Aubke, F.; Casper, B.; Müller, H. P. S.; Oberhammer, H.; Willner, H. J. Mol. Struct. 1995, 346, 11.
32. Trautner, F.; Ben Altabef, A.; Fernandez, L. E.; Varetti, E. L.; Oberhammer, H. Inorg. Chem. 1999, 38, 3051.
33. Della Védova, C. O.; Downs, A. J.; Novikov, V. P.; Oberhammer, H.; Parsons, S.; Romano, R. M.; Zawadski A. Inorg. Chem. 2004, 43, 4064.