-
2
-
-
0000039989
-
-
eds. J. F. Liebman and A. Greenberg, VCH, Deerfield Beach, FL
-
(b) B. E. Smart, in Molecular Structure and Energetics, eds. J. F. Liebman and A. Greenberg, VCH, Deerfield Beach, FL, 1986; vol. 3, p. 141.
-
(1986)
Molecular Structure and Energetics
, vol.3
, pp. 141
-
-
Smart, B.E.1
-
3
-
-
0000922207
-
-
W. R. Roth, W. Kirmse, W. Hoffmann and H. W. Lennartz, Chem. Ber., 1982, 115, 2508.
-
(1982)
Chem. Ber.
, vol.115
, pp. 2508
-
-
Roth, W.R.1
Kirmse, W.2
Hoffmann, W.3
Lennartz, H.W.4
-
4
-
-
0001173279
-
-
A. Greenberg, J. Liebman, W. R. Dolbier Jr., K. S. Medinger and A. Skancke, Tetrahedron, 1983, 39, 1533.
-
(1983)
Tetrahedron
, vol.39
, pp. 1533
-
-
Greenberg, A.1
Liebman, J.2
Dolbier W.R., Jr.3
Medinger, K.S.4
Skancke, A.5
-
5
-
-
0142043050
-
-
(a) S. J. Getty, D. A. Hrovat, J. D. Xu, S. A. Barker and W. T. Borden, J. Chem. Soc., Faraday Trans., 1994, 90, 1689;
-
(1994)
J. Chem. Soc., Faraday Trans.
, vol.90
, pp. 1689
-
-
Getty, S.J.1
Hrovat, D.A.2
Xu, J.D.3
Barker, S.A.4
Borden, W.T.5
-
6
-
-
0042089018
-
-
note
-
-1 at MP2.
-
-
-
-
8
-
-
0041587860
-
-
7
-
7
-
-
-
-
9
-
-
0001091498
-
-
S. J. Getty, D. A. Hrovat and W. T. Borden, J. Am. Chem. Soc., 1994, 116, 1521.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 1521
-
-
Getty, S.J.1
Hrovat, D.A.2
Borden, W.T.3
-
10
-
-
0031749573
-
-
F. Tian, S. B. Lewis, M. D. Bartberger, W. R. Dolbier Jr. and W. T. Borden, J. Am. Chem. Soc., 1998, 120, 6187.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 6187
-
-
Tian, F.1
Lewis, S.B.2
Bartberger, M.D.3
Dolbier W.R., Jr.4
Borden, W.T.5
-
12
-
-
0038471978
-
-
W. R. Dolbier, Jr. and T. H. Fielder, Jr., J. Am. Chem. Soc., 1978, 100, 5577.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 5577
-
-
Dolbier W.R., Jr.1
Fielder T.H., Jr.2
-
13
-
-
0030094944
-
-
W. R. Dolbier, Jr., C. R. Burkholder, A. L. Chaves and A. Green, J. Fluorine Chem., 1996, 77, 31.
-
(1996)
J. Fluorine Chem.
, vol.77
, pp. 31
-
-
Dolbier W.R., Jr.1
Burkholder, C.R.2
Chaves, A.L.3
Green, A.4
-
14
-
-
0000908894
-
-
(a) S. J. Getty, E. R. Davidson and W. T. Borden, J. Am. Chem. Soc., 1992, 114, 2085;
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 2085
-
-
Getty, S.J.1
Davidson, E.R.2
Borden, W.T.3
-
17
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
Gaussian 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, 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, Inc., Pittsburgh PA, 1995.
-
(1995)
Gaussian 94, Revision B.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
19
-
-
36448998619
-
-
K. Andersson, P.-Å. Malmqvist and B. O. Roos, J. Chem. Phys., 1992, 96, 1218.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218
-
-
Andersson, K.1
Malmqvist, P.-Å.2
Roos, B.O.3
-
20
-
-
0003985620
-
-
University of Lund, Sweden
-
MOLCAS version 3, K. Andersson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-Å. Malmqvist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban and P.-O. Widmark, University of Lund, Sweden, 1994.
-
(1994)
MOLCAS Version 3
-
-
Andersson, K.1
Blomberg, M.R.A.2
Fülscher, M.P.3
Kellö, V.4
Lindh, R.5
Malmqvist, P.-Å.6
Noga, J.7
Olsen, J.8
Roos, B.O.9
Sadlej, A.J.10
Siegbahn, P.E.M.11
Urban, M.12
Widmark, P.-O.13
-
21
-
-
0001040438
-
-
D. Feller, K. Tanaka, E. R. Davidson and W. T. Borden, J. Am. Chem. Soc., 1982, 104, 967.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 967
-
-
Feller, D.1
Tanaka, K.2
Davidson, E.R.3
Borden, W.T.4
-
28
-
-
33845602010
-
-
(c) M. Jones, Jr., M. E. Hendrick, J. C. Gilbert and J. R. Butler, Tetrahedron Lett., 1970, 845;
-
(1970)
Tetrahedron Lett.
, pp. 845
-
-
Jones M., Jr.1
Hendrick, M.E.2
Gilbert, J.C.3
Butler, J.R.4
-
30
-
-
0030553311
-
-
(a) In contrast to the (4/4)CASSCF results, (2/2)CASSCF calculations find that the disrotatory stationary point is a true transition structure, connecting 1 and 9; B. Ma and H. F. Schaefer III, Chem. Phys., 1996, 207, 31;
-
(1996)
Chem. Phys.
, vol.207
, pp. 31
-
-
Ma, B.1
Schaefer H.F. III2
-
31
-
-
0030572358
-
-
(b) for the results of other recent calculations on trimethylenemethane see C. J. Cramer and B. A. Smith, J. Phys. Chem. 1996, 100, 9664.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 9664
-
-
Cramer, C.J.1
Smith, B.A.2
-
33
-
-
84916709985
-
-
-1 smaller in 1,1,2,2-tetrafluoromethylenecyclopropane than in 2; W. R. Dolbier, Jr., S. F. Sellers, B. H. Al-Sader and B. E. Smart, J. Am. Chem. Soc., 1980, 102, 5398.
-
(1983)
Acta Chem. Scand. A
, vol.37
, pp. 771
-
-
Skancke, A.1
Wahlgren, U.2
-
34
-
-
0001268411
-
-
-1 smaller in 1,1,2,2-tetrafluoromethylenecyclopropane than in 2; W. R. Dolbier, Jr., S. F. Sellers, B. H. Al-Sader and B. E. Smart, J. Am. Chem. Soc., 1980, 102, 5398.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 5398
-
-
Dolbier W.R., Jr.1
Sellers, S.F.2
Al-Sader, B.H.3
Smart, B.E.4
-
36
-
-
0011505993
-
-
(b) J. H. Hammons, M. B. Coolidge and W. T. Borden, J. Phys. Chem., 1990, 94, 5468;
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5468
-
-
Hammons, J.H.1
Coolidge, M.B.2
Borden, W.T.3
-
38
-
-
0042089013
-
-
-1 between the energies of, respectively, 10 and 12 and 11 and 12
-
-1 between the energies of, respectively, 10 and 12 and 11 and 12;
-
-
-
-
39
-
-
0042589945
-
-
2 group in 12
-
2 group in 12.
-
-
-
-
40
-
-
0042589942
-
-
2 group and the extension of the C-C bond to it
-
2 group and the extension of the C-C bond to it.
-
-
-
-
41
-
-
0002591452
-
-
See, for example: (a) D. A. Hrovat, H. Sun and W. T. Borden, THEOCHEM, 1988, 163, 51;
-
(1988)
THEOCHEM
, vol.163
, pp. 51
-
-
Hrovat, D.A.1
Sun, H.2
Borden, W.T.3
-
43
-
-
0000540457
-
-
(c) P. N. Skancke, D. A. Hrovat and W. T. Borden, J. Phys. Chem. A, 1999, 103, 4043.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 4043
-
-
Skancke, P.N.1
Hrovat, D.A.2
Borden, W.T.3
-
44
-
-
0000446885
-
-
H.-G. Korth, H. Trill and R. Sustmann, J. Am. Chem. Soc., 1981, 103, 4483:
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 4483
-
-
Korth, H.-G.1
Trill, H.2
Sustmann, R.3
-
45
-
-
0010857918
-
-
and references cited therein
-
(b) D. A. Hrovat and W. T. Borden, J. Phys. Chem., 1994, 98, 10460 and references cited therein.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 10460
-
-
Hrovat, D.A.1
Borden, W.T.2
-
46
-
-
0000685737
-
-
W. J. Hehre, J. A. Pople and A. J. P. Devaquet, J. Am. Chem. Soc., 1976, 98, 664.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 664
-
-
Hehre, W.J.1
Pople, J.A.2
Devaquet, A.J.P.3
-
47
-
-
0042589943
-
-
6
-
6
-
-
-
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