Oxygen donor potential of carbonyl oxide and dioxirane: A DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 492, Issue 1-3, 1999, Pages 165-174

  Selcuki C ^a   Aviyente, V ^a  

^a BOGAZICI UNIVERSITY   (Turkey)

Author keywords

Carbonyl oxide; DF T; Dioxirane; Epoxide; Oxygen donor potential

Indexed keywords

2 BUTENE; ACRYLONITRILE; CARBONYL DERIVATIVE; DIOXIRANE; ETHYLENE; ETHYLENE OXIDE DERIVATIVE; OXYGEN; PROPYLENE; SOLVENT; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; ENERGY; GAS; GEOMETRY; REACTION ANALYSIS;

EID: 0342545899     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00146-3     Document Type: Article

References (28)

1. R. Criegee, Angew. Chem. Int. Ed. 14 (1975) 745.
2. W. Bunnelle, Chem. Rev. 91 (1991) 335-362.
3. W. Sander, Angew. Chem. Int. Ed. 29 (1990) 344.
4. C. Selçuki, V. Aviyente, Chem. Phys. Lett. 288 (1998) 669.
5. G. Karlström, B.O. Roos, Chem. Phys. Lett. 79 (1981) 416.
6. J. Gauss, D. Cremer, Chem. Phys. Lett. 133 (1987) 420.
7. D. Cremer, J. Gauss, E. Kraka, J.F. Stanton, J. Bartlett, Chem. Phys. Lett. 209 (1993) 547.
8. D. Cremer, T. Schmidt, J. Gauss, T.P. Radhakrishnan, Angew. Chem. Int. Ed. 27 (1988) 427.
9. D. Cremer, T. Schmidt, W. Sander, P. Bischof, J. Org. Chem. 54 (1989) 2515.
10. A. Bernhardsson, R. Lindh, G. Karlstrom, B.O. Ross, Chem. Phys. Lett. 251 (1996) 141.
11. S.J. Kim, H.F. Schaefer III, E. Kraka, D. Cremer, Mol. Phys. 88 (1996) 93.
12. R.W. Murray, R. Jeyaraman, J. Org. Chem. 50 (1985) 2847.
13. R. Curci, M. Fiorentino, L. Troisi, J.O. Edwards, R.H. Pater, J. Org. Chem. 45 (1980) 4758.
14. W. Adam, R. Curci, J.O. Edwards, Acc. Chem. Res. 22 (1989) 205.
15. W.R. Murray, Chem. Rev. 89 (1989) 1187.
16. R.D. Bach, A.L. Owensby, J.L. Andres, H.B. Schlegel, J. Am. Chem. Soc. 113 (1991) 7031.
17. R.D. Bach, J.L. Andres, A.L. Owensby, H.B. Schlegel, J.J.W. McDouall, J. Am. Chem. Soc. 114 (1992) 7207.
18. R.D. Bach, M.N. Glukhovisev, C. Gonzalez, M. Marquez, C.M. Estevez, A.G. Baboul, H.B. Schlegel, J. Phys. Chem. A 101 (1997) 6092.
19. A.G. Baboul, H.B. Schlegel, M.N. Glukhovisev, R.D. Bach, J. Comput. Chem. 19 (1998) 1353.
20. M. Freccero, R. Ganfoldi, M. Sarzi-Amade, A. Rastelli, Tetrahedron 54 (1998) 6123.
21. K.N. Houk, J. Liu, N.C. DeMello, K.R. Condroski, J. Am. Chem. Soc. 119 (1997) 10147.
22. D.A. Singleton, S.R. Merrigan, J. Liu, K.N. Houk, J. Am. Chem. Soc. 119 (1997) 3385.
23. M.J. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, K. Raghavachari, M.A. Robb, J.S. Binkley, C. Gonzales, D.J. Defrees, D.J. Fox, R.A. Whiteside, R. Seeger, C.F. Melius, J. Baker, R.L. Martin, L.R. Kahn, J.J.P. Stewart, S. Topiol, J.A. Pople, GAUSSIAN 94, Gaussian Inc.: Pittsburgh, PA, 1994.
24. B.G. Johnson, P.W.M. Gill, J.A. Pople, J. Chem. Phys. 97 (1992) 7846.
25. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
26. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 41 (1988) 785.
27. A.D. Becke, Phys. Rev. A 37 (1988) 785.
28. J. Tomasi, R. Bonaccorsi, R. Cammi, F.J. Olivares del Valle, J. Mol. Struct. (Theochem) 234 (1991) 401.