Study of prototypical Diels-Alder reactions by a hybrid density functional/Hartree-Fock approach

Chemical Physics Letters

Volumn 251, Issue 5-6, 1996, Pages 393-399

  Barone, Vincenzo ^a   Arnaud, Roger ^b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIV GRENOBLE ALPES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030605467     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00072-3     Document Type: Article

References (35)

1. [1] K.N. Houk, J. Gonzalez, Y. Li, Accounts Chem. Res. 28 (1995) 81.
2. [2] W.v.E. Doering, W.R. Roth, R. Breuckman, L. Figge, H.W. Lennartz, W.D. Fessner and H. Prinzbach, Chem. Ber. 121 (1988) 1, and references therein.
3. [3] Y. Li and K.N. Houk, J. Am. Chem. Soc. 115 (1993) 7478.
4. [4] D.L. Boger and S.N. Winreb, Hetero Diels-Alder methodology in organic synthesis (Academic Press, San Diego, 1987).
5. [5] T. Kametani and S. Hibino, Advances in heterocyclic chemistry, Vol. 42 (Academic Press, New York, 1987) Ch. 4.
6. [6] L.F. Tietze, J. Fennen and R. Anders, Angew. Chem. Intern. ed. Engl. 28 (1989) 1371.
7. [7] M.A. McCarrick, Y.D. Wu and K.N. Houk, J. Am. Chem. Soc. 114 (1992) 1499.
8. [8] S.M. Bachrach and M. Liu, J. Org. Chem. 57 (1992) 6736.
9. [9] M.A. McCarrick, Y.D. Wu and K.N. Houk, J. Org. Chem. 58 (1993) 3330.
10. [10] D. Suárez, J. Gonzalez, T.L. Sordo and J.A. Sordo, J. Org. Chem. 59 (1994) 8058.
11. [11] B.S. Jursic and Z. Zdravkoski, J. Chem. Soc. Perkin Trans. II (1994) 1877.
12. [12] J.A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
13. [13] J.E. Carpenter and C.P. Sosa, J. Mol. Struct. THEOCHEM 311 (1994) 325.
14. [14] B.S. Jursic and Z. Zravkoski, J. Chem. Soc. Perkin Trans. II (1995) 1223.
15. [15] J. Baker, M. Muir and J. Andzelm, J. Chem. Phys. 102 (1995) 2063.
16. [16] V. Barone, J. Chem. Phys. 101 (1994) 10666.
17. [17] V. Barone, Theor. Chim. Acta 91 (1995) 113.
18. [18] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
19. [19] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. AlLaham, V.G. Zakrewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94 (Revision B.2) (Gaussian, Inc., Pittsburgh PA, 1995).
20. [20] W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
21. [21] J.A. Pople, R. Seeger and R. Krishnan, Intern. J. Quantum Chem. Symp. 11 (1977) 149.
22. [22] P.A.M. Dirac, Proc. Cambridge Phil. Soc. 26 (1930) 376.
23. [23] S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58 (1980) 1200.
24. [24] A.D. Becke, Phys. Rev. B 38 (1988) 3098.
25. [25] C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
26. [26] J.A. Pople, A.P. Scott, M.W. Wong and L. Radom, Isr. J. Chem. 33 (1993) 345.
27. [27] G. Rauhut and P. Pulay, J. Phys. Chem. 99 (1995) 3093.
28. [28] K. Fukui, Accounts Chem. Res. 4 (1971) 57.
29. [29] K.N. Houk, Accounts Chem. Res. 8 (1975) 361.
30. [30] S.S. Shaik, in: New concepts for understanding organic reactions, eds. J. Bertran and I.G. Csizmadia, NATO ASI Series, Vol. 267 (Reidel, Dordrecht, 1989).
31. [31] A.E. Reed, R.B. Weinstock and F. Weinhold, J. Chem. Phys. 83 (1985) 735.
32. [32] A.E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev. 88 (1988) 899.
33. [33] L. Pauling, J. Am. Chem. Soc. 69 (1947) 542.
34. [34] J.B. Foresman, M. Head-Gordon, J.A. Pople and M.J. Frisch, J. Phys. Chem. 96 (1992) 135.
35. [35] R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. Phys. 72 (1980) 650.