-
3
-
-
0001351889
-
-
Bischof, P., Gleiter, R., and Haider, R. J. Am. Chem. Soc. 1978, 100, 1036
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 1036
-
-
Bischof, P.1
Gleiter, R.2
Haider, R.3
-
4
-
-
84984311779
-
-
Maier, G., Wiegand, N. H., Baum, S., Wüllner, R., Mayer, W., and Boese, R. Chem. Ber. 1989, 122, 767
-
(1989)
Chem. Ber.
, vol.122
, pp. 767
-
-
Maier, G.1
Wiegand, N.H.2
Baum, S.3
Wüllner, R.4
Mayer, W.5
Boese, R.6
-
5
-
-
0344355056
-
-
Hafner, K., Lindner, H. J., Weimel, L., Meinhardt, K.-P., and Zink, T. Pure Appl. Chem. 1993, 65, 17
-
(1993)
Pure Appl. Chem.
, vol.65
, pp. 17
-
-
Hafner, K.1
Lindner, H.J.2
Weimel, L.3
Meinhardt, K.-P.4
Zink, T.5
-
6
-
-
0032517378
-
-
Beno, B. R., Fennen, J., Houk, K. N., Lindner, H. J., and Hafner, K. J. Am. Chem. Soc. 1998, 120, 10490
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 10490
-
-
Beno, B.R.1
Fennen, J.2
Houk, K.N.3
Lindner, H.J.4
Hafner, K.5
-
11
-
-
36448998619
-
-
Anderson, K., Malmqvist, P. A., and Roos., B. O. J. Chem. Phys. 1992, 96, 1218
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218
-
-
Anderson, K.1
Malmqvist, P.A.2
Roos, B.O.3
-
12
-
-
0013004607
-
-
Andersson, K., Malmqvist, P. A., Roos., B. O., Sadlej, A. J., and Wolinski, K. J. Chem. Phys. 1990, 94, 5483
-
(1990)
J. Chem. Phys.
, vol.94
, pp. 5483
-
-
Andersson, K.1
Malmqvist, P.A.2
Roos, B.O.3
Sadlej, A.J.4
Wolinski, K.5
-
13
-
-
0141991885
-
-
MOLCAS, version 6.4
-
MOLCAS, version 6.4: Karlstrøm, G., Lindh, R., Malmqvist, P.-Å., Roos, B. O., Ryde, U., Veryazov, V., Widmark, P.-O., Cossi, M., Schimmelpfennig, B., Neogrady, P., and Seijo, L. Comput. Mater. Sci. 2003, 28, 222
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 222
-
-
Karlstrøm, G.1
Lindh, R.2
Malmqvist, P.-Å.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
14
-
-
0033449808
-
-
See, for example
-
See, for example: Bally, T., Borden, W. T., Lipkowitz, K. B., and Doyd, D. B. Rev. Comput. Chem. 1999, 13, 1-97
-
(1999)
Rev. Comput. Chem.
, vol.13
, pp. 1-97
-
-
Bally, T.1
Borden, W.T.2
Lipkowitz, K.B.3
Doyd, D.B.4
-
16
-
-
0002567410
-
-
Lee, C., Yang, W., and Parr, R. G. Phys Rev. B 1988, 37, 78
-
(1988)
Phys Rev. B
, vol.37
, pp. 78
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
17
-
-
0038596731
-
-
Miehlich, B., Savin, A., Stoll, H., and Preuss, H. Chem. Phys. Lett. 1989, 157, 200
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
18
-
-
0038626673
-
-
revision E.01; Gaussian, Inc.: Wallingford, CT,. The full reference is given in the Supporting Information
-
Frisch, M. J.; et al. Gaussian 03, revision E.01; Gaussian, Inc.: Wallingford, CT, 2004. The full reference is given in the Supporting Information.
-
(2004)
Gaussian 03
-
-
Frisch, M.J.1
-
19
-
-
77958034958
-
-
1 MO the AOs at these two carbons are pure 2p AOs that are tangential to the ring
-
1 MO the AOs at these two carbons are pure 2p AOs that are tangential to the ring.
-
-
-
-
21
-
-
77958030147
-
-
The MOs of cyclobutane have been discussed by
-
The MOs of cyclobutane have been discussed by Salem, L. and Wright, J. S. J. Am. Chem. Soc. 1969, 91, 3947
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 3947
-
-
Salem, L.1
Wright, J.S.2
-
23
-
-
0000999256
-
-
The MOs of six-membered rings have been discussed by
-
The MOs of six-membered rings have been discussed by Hoffmann, R., Molère, P. D., and Heilbronner, E. J. Am. Chem. Soc. 1973, 95, 4860
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 4860
-
-
Hoffmann, R.1
Molère, P.D.2
Heilbronner, E.3
-
24
-
-
77958031286
-
-
1 ring orbital of 2c that is responsible for the 10-12 kcal/mol lower energy of the LUMO of 12b than of 2c
-
1 ring orbital of 2c that is responsible for the 10-12 kcal/mol lower energy of the LUMO of 12b than of 2c.
-
-
-
-
25
-
-
0001581762
-
-
Similar O•- reactions with the appropriate hydrocarbon allowed the generation of the radical anion of tetramethyleneethane
-
Similar O•- reactions with the appropriate hydrocarbon allowed the generation of the radical anion of tetramethyleneethane: Lee, J., Chou, P. K., Dowd, P., and Grabowski, J. J. J. Am. Chem. Soc. 1993, 115, 7902
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7902
-
-
Lee, J.1
Chou, P.K.2
Dowd, P.3
Grabowski, J.J.4
-
26
-
-
0000945903
-
-
ST in TME
-
ST in TME: Clifford, E. P., Wenthold, P. G., Lineberger, W. C., Ellison, G. B., Wang, C. X., Grabowski, J. J., Vila, F., and Jordan, K. D. J. Chem. Soc., Perkins Trans. 2 1998, 1015
-
(1998)
J. Chem. Soc., Perkins Trans. 2
, pp. 1015
-
-
Clifford, E.P.1
Wenthold, P.G.2
Lineberger, W.C.3
Ellison, G.B.4
Wang, C.X.5
Grabowski, J.J.6
Vila, F.7
Jordan, K.D.8
-
27
-
-
0030934890
-
-
ST could be measured by NIPES
-
ST could be measured by NIPES: Wenthold, P. G., Kim, J. B., and Lineberger, W. C. J. Am. Chem. Soc. 1997, 119, 1354
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1354
-
-
Wenthold, P.G.1
Kim, J.B.2
Lineberger, W.C.3
-
28
-
-
0037077055
-
-
For a review and critical discussion of deviations from BEA, see
-
For a review and critical discussion of deviations from BEA, see: Zhang, D. Y. and Borden, W. T. J. Org. Chem. 2002, 67, 3989
-
(2002)
J. Org. Chem.
, vol.67
, pp. 3989
-
-
Zhang, D.Y.1
Borden, W.T.2
-
29
-
-
77958050366
-
-
note
-
3,7]octa-2,6-diene to semibullvalene at 25 °C, (23a, 23b) the very high heat of hydrogenation of the π bond in bicyclo[2.1.1]hex-2-ene, (23c, 23d) and the manner in which annelation by 1,3-bridged cyclobutane rings causes the double bonds in benzene, (23e-23g) cyclooctatetraene, (23h, 23i) and naphthalene (23j) to localize can all be attributed to this type of destabilizing interaction between the filled π orbital of ethylene and a filled orbital of a cyclobutane ring that is 1,3-bridged by a double bond. The long wavelength UV/vis absorptions seen in molecules containing a cyclobutane ring that is 1,3-bridged by ethylene (24a-24d) have been attributed to the same type of interaction between occupied orbitals of the ring and of the unsaturated bridge. (24e-24g)
-
-
-
-
31
-
-
33947299704
-
-
Meinwald, J., Schmidt, D., and Tsruta J. Am. Chem. Soc. 1969, 91, 5877
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 5877
-
-
Meinwald, J.1
Schmidt, D.2
Tsruta3
-
32
-
-
0001375269
-
-
Zimmerman, H. E., Robbins, J. D., and Schantl, J. J. Am. Chem. Soc. 1969, 91, 5878
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 5878
-
-
Zimmerman, H.E.1
Robbins, J.D.2
Schantl, J.3
-
33
-
-
84985053339
-
-
Wiberg, K. B., Bonneville, G., and Dempsey, R. Isr. J. Chem. 1983, 23, 85
-
(1983)
Isr. J. Chem.
, vol.23
, pp. 85
-
-
Wiberg, K.B.1
Bonneville, G.2
Dempsey, R.3
-
34
-
-
0038400324
-
-
Wiberg, K. B., Wasserman, D. J., Martin, E. J., and Murcko, M. A. J. Am. Chem. Soc. 1985, 107, 6019
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 6019
-
-
Wiberg, K.B.1
Wasserman, D.J.2
Martin, E.J.3
Murcko, M.A.4
-
36
-
-
0001634689
-
-
Frank, N. L., Baldridge, K. K., and Siegel, J. S. J. Am. Chem. Soc. 1995, 117, 2102
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 2102
-
-
Frank, N.L.1
Baldridge, K.K.2
Siegel, J.S.3
-
37
-
-
33748224437
-
-
Burgi, H.-B., Baldridge, K. K., Hardcastle, K., Frank, N. L., Ganzel, P., Siegel, J. S., and Ziller., J. Angew. Chem., Int. Ed., Engl. 1995, 34, 1454
-
(1995)
Angew. Chem., Int. Ed., Engl.
, vol.34
, pp. 1454
-
-
Burgi, H.-B.1
Baldridge, K.K.2
Hardcastle, K.3
Frank, N.L.4
Ganzel, P.5
Siegel, J.S.6
Ziller, J.7
-
40
-
-
22944488325
-
-
Uto, T., Nishinaga, T., Matsura, A., Inoue, R., and Komatsu, K. J. Am. Chem. Soc. 2005, 127, 10162
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 10162
-
-
Uto, T.1
Nishinaga, T.2
Matsura, A.3
Inoue, R.4
Komatsu, K.5
-
43
-
-
33749163330
-
-
Robin, M. B., Basch, H., Keubler, N. A., Kaplan, B. E., and Meinwald, J. J. Chem. Phys. 1968, 48, 5037
-
(1968)
J. Chem. Phys.
, vol.48
, pp. 5037
-
-
Robin, M.B.1
Basch, H.2
Keubler, N.A.3
Kaplan, B.E.4
Meinwald, J.5
-
47
-
-
12644283390
-
-
Bischof, P., Gleiter, R., Kukla, M. J., and Paquette, L. J. Electron Spectrosc. Relat. Phenom. 1974, 4, 177
-
(1974)
J. Electron Spectrosc. Relat. Phenom.
, vol.4
, pp. 177
-
-
Bischof, P.1
Gleiter, R.2
Kukla, M.J.3
Paquette, L.4
|