-
2
-
-
33751384862
-
-
Rumbo, A.; Castedo, L.; Mouriño, A.; Mascamareñas, J. L. J. Org. Chem. 1993, 58, 5585.
-
(1993)
J. Org. Chem.
, vol.58
, pp. 5585
-
-
Rumbo, A.1
Castedo, L.2
Mouriño, A.3
Mascamareñas, J.L.4
-
3
-
-
0039738834
-
-
Rodríguez, J. R.; Rumbo, A.; Castedo, L.; Mascamareñas, J. L. J. Org. Chem. 1999, 64, 4560.
-
(1999)
J. Org. Chem.
, vol.64
, pp. 4560
-
-
Rodríguez, J.R.1
Rumbo, A.2
Castedo, L.3
Mascamareñas, J.L.4
-
8
-
-
0002549529
-
-
(c) Houk, K. N.; González, J.; Li, Y. Acc. Chem. Res. 1995, 28, 81.
-
(1995)
Acc. Chem. Res.
, vol.28
, pp. 81
-
-
Houk, K.N.1
González, J.2
Li, Y.3
-
10
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J., J. A.; Stratmann, 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.; Mennucci, 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.; Cioslowski, 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.; Gonzalez, C.; Challacombe, M.; W. Gill, P. M.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.6
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
W. Gill, P.M.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
13
-
-
0003354199
-
Geometry Optimization on Potential Energy Surface
-
Yarkony D. R., Ed.; Singapore
-
(b) Schlegel, H. B. Geometry Optimization on Potential Energy Surface. In Modern Electronic Structure Theory; Yarkony D. R., Ed.; Singapore, 1994.
-
(1994)
Modern Electronic Structure Theory
-
-
Schlegel, H.B.1
-
14
-
-
0000193645
-
-
(a) Jorgensen, W. L.; Lim, D.; Blake, J. F. J. Am. Chem. Soc. 1993, 115, 2936.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2936
-
-
Jorgensen, W.L.1
Lim, D.2
Blake, J.F.3
-
15
-
-
0001499286
-
-
(b) Sbai, A.; Branchadell, V.; Oliva, A. J. Org. Chem. 1996, 61, 621.
-
(1996)
J. Org. Chem.
, vol.61
, pp. 621
-
-
Sbai, A.1
Branchadell, V.2
Oliva, A.3
-
16
-
-
0001317836
-
-
(c) Domingo, L. R.; Picher, M. T.; Andrés, J.; Safont, V. S. J. Org. Chem. 1997, 62, 1775.
-
(1997)
J. Org. Chem.
, vol.62
, pp. 1775
-
-
Domingo, L.R.1
Picher, M.T.2
Andrés, J.3
Safont, V.S.4
-
18
-
-
0345491105
-
-
(b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
21
-
-
36449005292
-
-
(c) Baker, J.; Muir, M.; Andzelm, J. J. Chem. Phys. 1995, 102, 2036.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 2036
-
-
Baker, J.1
Muir, M.2
Andzelm, J.3
-
23
-
-
0030018945
-
-
(e) Goldstein, E.; Beno, B.; Houk, K. N. J. Am. Chem. Soc. 1996, 118, 6036.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6036
-
-
Goldstein, E.1
Beno, B.2
Houk, K.N.3
-
25
-
-
0001285069
-
-
(g) Sbai, A.; Branchadell, V.; Ortuño, R. M.; Oliva, A. J. Org. Chem. 1997, 62, 3049.
-
(1997)
J. Org. Chem.
, vol.62
, pp. 3049
-
-
Sbai, A.1
Branchadell, V.2
Ortuño, R.M.3
Oliva, A.4
-
26
-
-
0030664868
-
-
(h) Branchadell, V.; Font, J.; Moglioni, A. G.; Ochoa de Echaguen, C.; Oliva, A.; Ortuno, R. M.; Veciana, J.; Vidal Gancedo, J. J. Am. Chem. Soc. 1997, 119, 9992.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 9992
-
-
Branchadell, V.1
Font, J.2
Moglioni, A.G.3
Ochoa De Echaguen, C.4
Oliva, A.5
Ortuno, R.M.6
Veciana, J.7
Vidal Gancedo, J.8
-
27
-
-
2642662490
-
-
(i) García, J. I.; Martínez-Merino, V.; Mayoral, J. A.; Salvatella, L. J. Am. Chem. Soc. 1998, 120, 2415.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 2415
-
-
García, J.I.1
Martínez-Merino, V.2
Mayoral, J.A.3
Salvatella, L.4
-
28
-
-
0032564925
-
-
(j) Domingo, L. R.; Arnó, M.; Andrés, J. J. Am. Chem. Soc. 1998, 120, 1617.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1617
-
-
Domingo, L.R.1
Arnó, M.2
Andrés, J.3
-
29
-
-
0032509454
-
-
(k) Domingo, L. R.; Picher, M. T.; Zaragozá, R. J. J. Org. Chem. 1998, 63, 9183.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 9183
-
-
Domingo, L.R.1
Picher, M.T.2
Zaragozá, R.J.3
-
30
-
-
0001641084
-
-
(l) Morao, I.; Lecea, B.; Cossió, F. P. J. Org. Chem. 1997, 62, 7033.
-
(1997)
J. Org. Chem.
, vol.62
, pp. 7033
-
-
Morao, I.1
Lecea, B.2
Cossió, F.P.3
-
31
-
-
0033529818
-
-
(m) Domingo, L. R.; Arnó, M.; Andrés, J. J. Org. Chem. 1999, 64, 5867.
-
(1999)
J. Org. Chem.
, vol.64
, pp. 5867
-
-
Domingo, L.R.1
Arnó, M.2
Andrés, J.3
-
34
-
-
0006690576
-
-
(a) Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F.; NBO version 3.1 in Gaussian 98, Revision A.6.
-
NBO Version 3.1 in Gaussian 98, Revision A.6
-
-
Glendening, E.D.1
Reed, A.E.2
Carpenter, J.E.3
Weinhold, F.4
-
35
-
-
36148995600
-
-
(b) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 735
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
36
-
-
0011083499
-
-
(c) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
39
-
-
0024818341
-
-
(b) Houk, K. N.; Loncharich, R. J.; Blake, J. F.; Jorgensen, W. L. J. Am. Chem. Soc. 1989, 111, 9172.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 9172
-
-
Houk, K.N.1
Loncharich, R.J.2
Blake, J.F.3
Jorgensen, W.L.4
-
40
-
-
37049149619
-
-
Since experimental activation parameters are not available for this [5 + 2] cycloaddition, the B3LYP/6-31G activation Gibbs energy can be compared with that found experimentally for the dimerization of cyclobutadiene at 127 °C (ΔG‡ = 33.8 kcal/mol). (a) Benford, G. A.; Wassermann A. J. Chem. Soc. 1939, 362. (b) Wassermann A. Monatsh. Chem. 1952, 83, 543.
-
(1939)
J. Chem. Soc.
, pp. 362
-
-
Benford, G.A.1
Wassermann, A.2
-
41
-
-
0001234402
-
-
Since experimental activation parameters are not available for this [5 + 2] cycloaddition, the B3LYP/6-31G activation Gibbs energy can be compared with that found experimentally for the dimerization of cyclobutadiene at 127 °C (ΔG‡ = 33.8 kcal/mol). (a) Benford, G. A.; Wassermann A. J. Chem. Soc. 1939, 362. (b) Wassermann A. Monatsh. Chem. 1952, 83, 543.
-
(1952)
Monatsh. Chem.
, vol.83
, pp. 543
-
-
Wassermann, A.1
-
48
-
-
0031209054
-
-
(a) Cances, M. T.; Mennunci, V.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3032
-
-
Cances, M.T.1
Mennunci, V.2
Tomasi, J.3
-
49
-
-
4244063776
-
-
(b) Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255.
-
(1996)
Chem. Phys. Lett.
, pp. 255
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
50
-
-
84962428785
-
-
(c) Barone, V.; Cossi, M.; Tomasi, J. J. Comput. Chem. 1998, 19, 404.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 404
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
51
-
-
0342828473
-
-
note
-
As the solvent used in the experimental work is toluene, we have used its dielectric constant, ∈ = 2.38.
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