-
1
-
-
0002674759
-
-
Georg, G. I., Ed.; VCH Publishers, Inc.: New York
-
For a review on the ketene-imine cycloaddition reactions see: Georg, G. I.; Ravikumar, V. T. In The Organic Chemistry of β-Lactams; Georg, G. I., Ed.; VCH Publishers, Inc.: New York, 1993; p 295.
-
(1993)
The Organic Chemistry of β-Lactams
, pp. 295
-
-
Georg, G.I.1
Ravikumar, V.T.2
-
2
-
-
33845554419
-
-
(a) Pacansky, J.; Chang, J. S.; Brown, D. W.; Schwarz, W. J. Org. Chem. 1982, 47, 2233.
-
(1982)
J. Org. Chem.
, vol.47
, pp. 2233
-
-
Pacansky, J.1
Chang, J.S.2
Brown, D.W.3
Schwarz, W.4
-
3
-
-
0001722957
-
-
(b) Moore, H. W.; Hughes, G.; Srinivasachar, K.; Fernández, M.; Nguyen, N. V.; Schoon, D.; Tranne, A. J. Org. Chem. 1985, 50, 4231.
-
(1985)
J. Org. Chem.
, vol.50
, pp. 4231
-
-
Moore, H.W.1
Hughes, G.2
Srinivasachar, K.3
Fernández, M.4
Nguyen, N.V.5
Schoon, D.6
Tranne, A.7
-
4
-
-
85023375637
-
-
(a) Sordo, J. A.; González, J.; Sordo, T. L. J. Am. Chem. Soc. 1992, 114, 6249.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 6249
-
-
Sordo, J.A.1
González, J.2
Sordo, T.L.3
-
6
-
-
84986505809
-
-
Assfeld, X.; González, J.; López, R.; Ruiz-López, M. F.; Sordo, J. A.; Sordo, T. L. J. Comput. Chem. 1994, 15, 479.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 479
-
-
Assfeld, X.1
González, J.2
López, R.3
Ruiz-López, M.F.4
Sordo, J.A.5
Sordo, T.L.6
-
7
-
-
2442617487
-
-
The references for the basis sets cited in this work are as follows: For 3-21G Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
8
-
-
0347170005
-
-
For 6-31G: Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
9
-
-
33748545144
-
-
The usual * notation holds for polarization functions on first-row atoms as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1873, 28, 213.
-
(1873)
Theor. Chim. Acta
, vol.28
, pp. 213
-
-
Hariharan, P.C.1
Pople, J.A.2
-
10
-
-
33645884478
-
-
Macmillan: New York, Chapter 6
-
For second-order Möller-Plesset energy expressions (MP2), see for instance: Szabo, A.; Ostlund, N. S. In Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986; Chapter 6. The frozen-core approximation is noted MP2(FC). The computational level notation B//A used in this paper means that the molecular energy is computed at level B for the optimized geometry at level A.
-
(1986)
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
-
-
Szabo, A.1
Ostlund, N.S.2
-
11
-
-
2142713533
-
-
Assfeld, X.; López, R.; Ruiz-López, M. F.; González, J.; Sordo, T. L.; Sordo, J. A. J. Mol. Struct. (THEOCHEM) 1995, 1, 331.
-
(1995)
J. Mol. Struct. (THEOCHEM)
, vol.1
, pp. 331
-
-
Assfeld, X.1
López, R.2
Ruiz-López, M.F.3
González, J.4
Sordo, T.L.5
Sordo, J.A.6
-
12
-
-
37049084602
-
-
(a) Yamabe, S.; Minato, T.; Osamura, Y. J. Chem. Soc., Chem. Commun. 1993, 450.
-
(1993)
J. Chem. Soc., Chem. Commun.
, pp. 450
-
-
Yamabe, S.1
Minato, T.2
Osamura, Y.3
-
13
-
-
0027516557
-
-
Cossío, F. P.; Ugalde, J. M.; Lopez, X.; Lecea, B.; Palomo, C. J. Am. Chem. Soc. 1993, 115, 995.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 995
-
-
Cossío, F.P.1
Ugalde, J.M.2
Lopez, X.3
Lecea, B.4
Palomo, C.5
-
16
-
-
33845470390
-
-
(c) Kirmse, W.; Rondam, N. G.; Houk, K. N. J. Am. Chem. Soc. 1984, 106, 7989.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 7989
-
-
Kirmse, W.1
Rondam, N.G.2
Houk, K.N.3
-
17
-
-
0013203050
-
-
de Meijere, A., Blechert, S., Eds.; Kluwer Academic Publishers: New York
-
(d) Houk, K. N. In Strain and Its Implications in Organic Chemistry; de Meijere, A., Blechert, S., Eds.; Kluwer Academic Publishers: New York, 1989; p 25.
-
(1989)
Strain and Its Implications in Organic Chemistry
, pp. 25
-
-
Houk, K.N.1
-
18
-
-
0009103622
-
-
(e) Houk, K. N.; Spellmeyer, D. C.; Jefford, C. W.; Rimbault, C. G.; Wang, Y.; Miller, R. D. J. Org. Chem. 1988, 53, 2127.
-
(1988)
J. Org. Chem.
, vol.53
, pp. 2127
-
-
Houk, K.N.1
Spellmeyer, D.C.2
Jefford, C.W.3
Rimbault, C.G.4
Wang, Y.5
Miller, R.D.6
-
19
-
-
33748478175
-
-
(f) Buda, A. B.; Wang, Y.; Houk, K. N. J. Org. Chem. 1989, 54, 2266.
-
(1989)
J. Org. Chem.
, vol.54
, pp. 2266
-
-
Buda, A.B.1
Wang, Y.2
Houk, K.N.3
-
22
-
-
0028109179
-
-
Cossío, F. P.; Arrieta, A.; Lecea, B.; Ugalde, J. M. J. Am. Chem. Soc. 1994, 116, 2085.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 2085
-
-
Cossío, F.P.1
Arrieta, A.2
Lecea, B.3
Ugalde, J.M.4
-
23
-
-
33751385142
-
-
López, R., Sordo, T. L.; Sordo, J. A.; González, J. J. Org. Chem. 1993, 58, 7036.
-
(1993)
J. Org. Chem.
, vol.58
, pp. 7036
-
-
López, R.1
Sordo, T.L.2
Sordo, J.A.3
González, J.4
-
24
-
-
0001323102
-
-
Xu, Z.; Fang, D.; Fu, X. J. Mol. Struct. (THEOCHEM) 1994, 305, 191.
-
(1994)
J. Mol. Struct. (THEOCHEM)
, vol.305
, pp. 191
-
-
Xu, Z.1
Fang, D.2
Fu, X.3
-
25
-
-
84962423934
-
-
(a) Assfeld, X.; Sordo, J. A.; González, J.; Ruiz-López, M. F.; Sordo, T. L. J. Mol. Struct. (THEOCHEM) 1993, 287, 193.
-
(1993)
J. Mol. Struct. (THEOCHEM)
, vol.287
, pp. 193
-
-
Assfeld, X.1
Sordo, J.A.2
González, J.3
Ruiz-López, M.F.4
Sordo, T.L.5
-
26
-
-
0029027078
-
-
(b) López, R.; Suárez, D.; Ruiz-López, M. F.; González, J.; Sordo, J. A.; Sordo, T. L. J. Chem. Soc., Chem. Commun. 1995, 1677.
-
(1995)
J. Chem. Soc., Chem. Commun.
, pp. 1677
-
-
López, R.1
Suárez, D.2
Ruiz-López, M.F.3
González, J.4
Sordo, J.A.5
Sordo, T.L.6
-
28
-
-
0025025837
-
-
(a) Mata, E. G.; Setti, E. L.; Mascaretti, O. A. J. Org. Chem. 1990, 55, 3674.
-
(1990)
J. Org. Chem.
, vol.55
, pp. 3674
-
-
Mata, E.G.1
Setti, E.L.2
Mascaretti, O.A.3
-
31
-
-
0016288496
-
-
(d) Spitzer, W. A.; Goodson, T. Jr.; Chaney, M. O.; Jones, N. D. Tetrahedron Lett. 1974, 4311.
-
(1974)
Tetrahedron Lett.
, pp. 4311
-
-
Spitzer, W.A.1
Goodson Jr., T.2
Chaney, M.O.3
Jones, N.D.4
-
32
-
-
0024307457
-
-
(e) Mata, E. G.; Mascaretti, O. A.; Zuniga, A. E.; Chopa, A. B.; Podesta, J. C. Tetrahedron Lett. 1989, 30, 3905.
-
(1989)
Tetrahedron Lett.
, vol.30
, pp. 3905
-
-
Mata, E.G.1
Mascaretti, O.A.2
Zuniga, A.E.3
Chopa, A.B.4
Podesta, J.C.5
-
33
-
-
0024400864
-
-
(f) Blacklock, T. J.; Butcher, J. W.; Sohar, P.; Lamanec, T. R.; Grabowski, E. J. J. J. Org. Chem. 1989, 54, 3907.
-
(1989)
J. Org. Chem.
, vol.54
, pp. 3907
-
-
Blacklock, T.J.1
Butcher, J.W.2
Sohar, P.3
Lamanec, T.R.4
Grabowski, E.J.J.5
-
34
-
-
0012919730
-
-
(g) Joyeau, R.; Molines, H.; Labia, R.; Wakselman, M. J. Med. Chem. 1988, 31, 370.
-
(1988)
J. Med. Chem.
, vol.31
, pp. 370
-
-
Joyeau, R.1
Molines, H.2
Labia, R.3
Wakselman, M.4
-
36
-
-
0008510235
-
-
(i) Thaisrivongs, S.; Schostarez, H. J.; Pals, D.; Turner, S. R. J. Med. Chem. 1987, 30, 1837.
-
(1987)
J. Med. Chem.
, vol.30
, pp. 1837
-
-
Thaisrivongs, S.1
Schostarez, H.J.2
Pals, D.3
Turner, S.R.4
-
37
-
-
0023736292
-
-
(j) Taguchi, T.; Kitagawa, O.; Suda, Y.; Ohkawa, S.; Hashimoto, A.; Iitaka, Y.; Kobayashi, Y. Tetrahedron Lett. 1988, 29, 5291.
-
(1988)
Tetrahedron Lett.
, vol.29
, pp. 5291
-
-
Taguchi, T.1
Kitagawa, O.2
Suda, Y.3
Ohkawa, S.4
Hashimoto, A.5
Iitaka, Y.6
Kobayashi, Y.7
-
38
-
-
0026005864
-
-
Araki, K.; Wichtowski, J. A.; Welch, J. T. Tetrahedron Lett. 1991, 32, 5461.
-
(1991)
Tetrahedron Lett.
, vol.32
, pp. 5461
-
-
Araki, K.1
Wichtowski, J.A.2
Welch, J.T.3
-
39
-
-
84887525551
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andrés, J. L.; Raghavachari, K.; Binkley, J. S. ; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, Revision G.1; Gaussian, Inc., Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92/DFT, Revision G.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.9
Replogle, E.S.10
Gomperts, R.11
Andrés, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
40
-
-
0003702114
-
-
Indiana University, Bloomington, IN
-
Rinaldi, D.; Pappalardo, R. R. Quantum Chemistry Program Exchange, program no. 622, Indiana University, Bloomington, IN, 1992.
-
(1992)
Quantum Chemistry Program Exchange, Program No. 622
-
-
Rinaldi, D.1
Pappalardo, R.R.2
-
45
-
-
84983920787
-
-
Pople, J. A.; Schlegel, H. B.; Krishnan, R.; Degrees, D. J.; Binkley, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J.; Int. J. Quantum Chem., Quantum Chem. Symp. 1981, 15, 269.
-
(1981)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.15
, pp. 269
-
-
Pople, J.A.1
Schlegel, H.B.2
Krishnan, R.3
Degrees, D.J.4
Binkley, J.S.5
Frisch, M.J.6
Whiteside, R.A.7
Hout, R.F.8
Hehre, W.J.9
-
47
-
-
0002753774
-
-
NATO ASI Series C, Formosinho, S. J., Csizmadia, I. G., Arnaut, L., Eds.; Kluwer Academic Publishers: Dordrecht
-
(a) Rivail, J. L.; Rinaldi, D.; Ruiz-López, M. F. In Theoretical and Computational Models for Organic Chemistry; NATO ASI Series C, Vol. 339; Formosinho, S. J., Csizmadia, I. G., Arnaut, L., Eds.; Kluwer Academic Publishers: Dordrecht, 1991; pp 79-92.
-
(1991)
Theoretical and Computational Models for Organic Chemistry
, vol.339
, pp. 79-92
-
-
Rivail, J.L.1
Rinaldi, D.2
Ruiz-López, M.F.3
-
48
-
-
84961978534
-
-
(b) Dillet, V.; Rinaldi, D.; Angyán, J. G.; Rivail, J. L. Chem. Phys. Lett. 1993, 202, 18.
-
(1993)
Chem. Phys. Lett.
, vol.202
, pp. 18
-
-
Dillet, V.1
Rinaldi, D.2
Angyán, J.G.3
Rivail, J.L.4
-
49
-
-
0000506936
-
-
(c) Dillet, V.; Rinaldi, D.; Rivail, J. L. J. Phys. Chem. 1994, 98, 5034.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 5034
-
-
Dillet, V.1
Rinaldi, D.2
Rivail, J.L.3
-
51
-
-
0001461143
-
-
Daudel, R., Pullman, A., Salem, L., Veillard, A., Eds.; Reidel: Dordrecht
-
Claverie, P. In Quantum Theory of Chemical Reactions; Daudel, R., Pullman, A., Salem, L., Veillard, A., Eds.; Reidel: Dordrecht, 1982; Vol. 3, pp 151-175.
-
(1982)
Quantum Theory of Chemical Reactions
, vol.3
, pp. 151-175
-
-
Claverie, P.1
-
52
-
-
11744256643
-
-
See for instance the following reviews: Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
-
(1994)
Chem. Rev.
, vol.94
, pp. 2027
-
-
Tomasi, J.1
Persico, M.2
-
53
-
-
0003481867
-
-
Leszczynski, J., Ed.; World Scientific Publishing, in press
-
Rivail, J. L.; Rinaldi, D. In Computational Chemistry: Review of Current Trends; Leszczynski, J., Ed.; World Scientific Publishing, 1995, in press.
-
(1995)
Computational Chemistry: Review of Current Trends
-
-
Rivail, J.L.1
Rinaldi, D.2
-
54
-
-
0002696949
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; UCH Publishers, Inc.: New York
-
See for instance the review by: Whitnell, R. M.; Wilson, K. R. In Computational Molecular Dynamics of Chemical Reactions in Solution, Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; UCH Publishers, Inc.: New York, 1993; p 67.
-
(1993)
Computational Molecular Dynamics of Chemical Reactions in Solution, Reviews in Computational Chemistry
, pp. 67
-
-
Whitnell, R.M.1
Wilson, K.R.2
-
55
-
-
0001431384
-
-
Ruiz-López, M. F.; Assfeld, X.; García, J. I.; Mayoral, J. A., Salvatella, L. J. Am. Chem. Soc. 1993, 115, 8780.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 8780
-
-
Ruiz-López, M.F.1
Assfeld, X.2
García, J.I.3
Mayoral, J.A.4
Salvatella, L.5
|