-
2
-
-
0011859309
-
-
(Chem. Abstr., 1958, 52, 6345);
-
(1958)
Chem. Abstr.
, vol.52
, pp. 6345
-
-
-
10
-
-
54249167049
-
-
G. Ya. Kondrateva and C.-H. Huang, Dokl. Akad. Nauk SSSR, Ser. Khim., 1961, 141, 628;
-
(1961)
Dokl. Akad. Nauk SSSR, Ser. Khim.
, vol.141
, pp. 628
-
-
Kondrateva, G.Ya.1
Huang, C.-H.2
-
13
-
-
0013788632
-
-
T. Yoshikawa, F. Ishikawa, Y. Omura and T. Naito, Chem. Pharm. Bull. Tokyo, 1965, 13, 873;
-
(1965)
Chem. Pharm. Bull. Tokyo
, vol.13
, pp. 873
-
-
Yoshikawa, T.1
Ishikawa, F.2
Omura, Y.3
Naito, T.4
-
14
-
-
54249091589
-
-
Jap P 65 23 908
-
T. Naito, T. Yoshikawa, F. Ishikawa and Y. Omura, Jap P 65 23 908 (Chem. Abstr., 1966, 64, 3495).
-
(1966)
Chem. Abstr.
, vol.64
, pp. 3495
-
-
Naito, T.1
Yoshikawa, T.2
Ishikawa, F.3
Omura, Y.4
-
15
-
-
54249162943
-
-
Daiichi Seiyaku Co., Ltd., N P 6 607 005
-
Daiichi Seiyaku Co., Ltd., N P 6 607 005 (Chem. Abstr., 1967, 67, 32593v).
-
(1967)
Chem. Abstr.
, vol.67
-
-
-
18
-
-
0000050537
-
-
J. Gonzalez, E. C. Taylor and K. N. Houk, J. Org. Chem., 1992, 57, 3753.
-
(1992)
J. Org. Chem.
, vol.57
, pp. 3753
-
-
Gonzalez, J.1
Taylor, E.C.2
Houk, K.N.3
-
20
-
-
0842341771
-
-
M. J. S. Dewar, E. G. Zoebisch and E. F. Healy, J. Am. Chem. Soc., 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
-
21
-
-
0003996909
-
-
QCPE No. 455, Indiana University, Bloomington, IN
-
J. J. P. Stewart, MOPAC 6.0, QCPE No. 455, Indiana University, Bloomington, IN, 1983.
-
(1983)
MOPAC 6.0
-
-
Stewart, J.J.P.1
-
22
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
GAUSSIAN 92/DFT, Revision G.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1993.
-
(1993)
GAUSSIAN 92/DFT, Revision G.2
-
-
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
Andres, 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..
-
26
-
-
0000216001
-
-
S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
28
-
-
0345491105
-
-
C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
31
-
-
0042936582
-
-
It is broadly accepted that the transition-state structure must have only one imaginary frequency. That has become the major criteria for providing the transition-state structure. For a perspective of the transition-state theory see W. J. Albery, Adv. Phys. Org. Chem., 1993, 28, 139;
-
(1993)
Adv. Phys. Org. Chem.
, vol.28
, pp. 139
-
-
Albery, W.J.1
-
32
-
-
0001641332
-
-
R. A. Marcus, Science, 1992, 256, 1523;
-
(1992)
Science
, vol.256
, pp. 1523
-
-
Marcus, R.A.1
-
34
-
-
0345082644
-
-
For an excellent discussion about direct observation of the transition state see: J. C. Polanyi and A. H. Zewail, Acc. Chem. Res., 1995, 28, 119.
-
(1995)
Acc. Chem. Res.
, vol.28
, pp. 119
-
-
Polanyi, J.C.1
Zewail, A.H.2
-
35
-
-
11744283687
-
-
W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys., 1969, 51, 2657.
-
(1969)
J. Chem. Phys.
, vol.51
, pp. 2657
-
-
Hehre, W.J.1
Stewart, R.F.2
Pople, J.A.3
-
36
-
-
0347170005
-
-
W. J. Hehre, R. Ditchfield and J. A. Pople, 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
-
39
-
-
84986468715
-
-
T. Clark, J. Chadrasekhar, G. W. Spitznagel and P. v. R. Schleyer, J. Comp. Chem., 1983, 4, 294.
-
(1983)
J. Comp. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chadrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
42
-
-
33748960439
-
-
K. N. Houk, Y. Lin and J. D. Evansek, Angew. Chem., Int. Ed. Engl., 1992, 31, 682, and references therein.
-
(1992)
Angew. Chem., Int. Ed. Engl.
, vol.31
, pp. 682
-
-
Houk, K.N.1
Lin, Y.2
Evansek, J.D.3
-
44
-
-
33845280050
-
-
F. Bernardi, A. Bottoni, M. J. Field, M. F. Guest, I. H. Hillier, M. A. Robb and A. Venturini, J. Am. Chem. Soc., 1988, 110, 3050.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 3050
-
-
Bernardi, F.1
Bottoni, A.2
Field, M.J.3
Guest, M.F.4
Hillier, I.H.5
Robb, M.A.6
Venturini, A.7
-
48
-
-
0002549529
-
-
K. H. Houk, J. Gonzalez and Y. Li, Acc. Chem. Res., 1995, 28, 81, and references therein.
-
(1995)
Acc. Chem. Res.
, vol.28
, pp. 81
-
-
Houk, K.H.1
Gonzalez, J.2
Li, Y.3
-
53
-
-
0000356075
-
-
ed. A. Padwa, Wiley, New York
-
K. N. Houk and K. Yamaguchi, 1,3-Dipolar Cycloaddition Chemistry, ed. A. Padwa, Wiley, New York, 1984, vol. 2, p. 451.
-
(1984)
1,3-Dipolar Cycloaddition Chemistry
, vol.2
, pp. 451
-
-
Houk, K.N.1
Yamaguchi, K.2
-
54
-
-
30244523676
-
-
ed. A. P. Marchand and R. E. Lehr, Academic Press, New York
-
K. N. Houk, in Pericyclic Reactions, ed. A. P. Marchand and R. E. Lehr, Academic Press, New York, 1977, vol. II, p. 203;
-
(1977)
Pericyclic Reactions
, vol.2
, pp. 203
-
-
Houk, K.N.1
-
57
-
-
84987055346
-
-
For DFT calculation of geometric parameters and dissociation energy of (Z)-NO dimer see B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 1995, 54, 161.
-
(1995)
Int. J. Quant. Chem.
, vol.54
, pp. 161
-
-
Jursic, B.S.1
Zdravkovski, Z.2
-
58
-
-
24444463226
-
-
Much better results were obtained with DFT hybrid methods: B. S. Jursic, Chem. Phys. Lett., 1995, 236, 206.
-
(1995)
Chem. Phys. Lett.
, vol.236
, pp. 206
-
-
Jursic, B.S.1
-
60
-
-
0008912648
-
-
For sulfur-fluorine compounds see B. S. Jursic, J. Comp. Chem., 1996, 17, 298.
-
(1996)
J. Comp. Chem.
, vol.17
, pp. 298
-
-
Jursic, B.S.1
-
61
-
-
54249131191
-
-
in the press
-
For oxygen-fluorine compounds see B. S. Jursic, Inorg. Chem., in the press.
-
Inorg. Chem.
-
-
Jursic, B.S.1
-
62
-
-
0001223947
-
-
For nitrogen-fluorine compounds see B. S. Jursic, J. Chem. Phys., 1996, 104, 4151.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 4151
-
-
Jursic, B.S.1
-
63
-
-
54249129324
-
-
A. Kumar, J. Sheridan and O. L. Stiefvater, Z. Naturforsch., Teil A, 1978, 33, 549.
-
(1978)
Z. Naturforsch., Teil A
, vol.33
, pp. 549
-
-
Kumar, A.1
Sheridan, J.2
Stiefvater, O.L.3
-
64
-
-
54249129781
-
-
A. Kumar, J. Sheridan and O. L. Stiefvater, Z. Naturforsch., Teil A, 1978, 33, 146.
-
(1978)
Z. Naturforsch., Teil A
, vol.33
, pp. 146
-
-
Kumar, A.1
Sheridan, J.2
Stiefvater, O.L.3
-
66
-
-
0000262607
-
-
A useful postulate for qualitative estimation of the reaction barrier is known as Hammond's postulate. For very exothermic reactions the transition-state structure is much closer in energy to the reactants than to the products. If two transition structures are compared for the same reaction, the one that is similar in geometry to the reactants should have lower activation barriers. For further explanation see G. S. Hammond, J. Am. Chem. Soc., 1955, 77, 344.
-
(1955)
J. Am. Chem. Soc.
, vol.77
, pp. 344
-
-
Hammond, G.S.1
-
67
-
-
0000586846
-
-
For analytical functions that describe the reaction coordinates and reproduce the Hammond behaviour see W. J. Le Noble, A. R. Miller and S. D. Hamann, J. Org. Chem., 1977, 42, 338;
-
(1977)
J. Org. Chem.
, vol.42
, pp. 338
-
-
Le Noble, W.J.1
Miller, A.R.2
Hamann, S.D.3
-
70
-
-
33845184290
-
-
R. D. Bach, J. J. W. McDouall and H. B. Schlegel, J. Org. Chem., 1989, 54, 2931, and references therein.
-
(1989)
J. Org. Chem.
, vol.54
, pp. 2931
-
-
Bach, R.D.1
McDouall, J.J.W.2
Schlegel, H.B.3
-
71
-
-
0024818341
-
-
K. N. Houk, R. J. Loncharich, J. F. Blake and W. J. Jorgensen, 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.J.4
-
72
-
-
0000193645
-
-
W. L. Jorgensen, D. Lim and J. F. Blake, J. Am. Chem. Soc., 1993, 115, 2936, and references therein.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2936
-
-
Jorgensen, W.L.1
Lim, D.2
Blake, J.F.3
-
73
-
-
0001461906
-
-
O. Wiest, K. A. Black and K. N. Houk, J. Am. Chem. Soc., 1994, 116, 10 336.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10336
-
-
Wiest, O.1
Black, K.A.2
Houk, K.N.3
-
74
-
-
33748242533
-
-
H. Jiao and P. v. R. Schleyer, Angew. Chem., Int. Ed. Engl., 1995, 34, 334.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 334
-
-
Jiao, H.1
Schleyer, P.V.R.2
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