-
1
-
-
0347184667
-
-
a) G. Wittig, G. Pieper, G. Fuhrmann, Ber. Dtsch. Chem. Ges. 1940, 73, 193-1218;
-
(1940)
Ber. Dtsch. Chem. Ges.
, vol.73
, pp. 193-1218
-
-
Wittig, G.1
Pieper, G.2
Fuhrmann, G.3
-
8
-
-
0000666476
-
-
UV spectrum: J. G. G. Simon, N. Münzel, A. Schweig, Chem. Phys. Lett. 1990, 170, 187-192; microwave spectrum: R. D. Brown, P. D. Godfrey, M. J. Rodler, J. Am. Chem. Soc. 1986, 108, 1296-1297.
-
(1990)
Chem. Phys. Lett.
, vol.170
, pp. 187-192
-
-
Simon, J.G.G.1
Münzel, N.2
Schweig, A.3
-
9
-
-
33845375996
-
-
UV spectrum: J. G. G. Simon, N. Münzel, A. Schweig, Chem. Phys. Lett. 1990, 170, 187-192; microwave spectrum: R. D. Brown, P. D. Godfrey, M. J. Rodler, J. Am. Chem. Soc. 1986, 108, 1296-1297.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 1296-1297
-
-
Brown, R.D.1
Godfrey, P.D.2
Rodler, M.J.3
-
10
-
-
33845279034
-
-
IR spectrum: a) C. Wentrup, R. Blanch, H. Briel, G. Gross, J. Am. Chem. Soc. 1988, 110, 1874-1880; b) O. L. Chapman, C. C. Chang, J. Kolc, N. R. Rosenquist, H. Tomioka, ibid. 1975, 97, 6586-6588; c) O. L. Chapman, K. Mattes, C. L. McIntosh, J. Pacansky, G. V. Calder, G. Orr, ibid. 1973, 95, 6134-6135; d) J. G. Radziszewski, B. A. Hess, Jr., R. Zahradnik, ibid. 1992, 114, 52-51.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 1874-1880
-
-
Wentrup, C.1
Blanch, R.2
Briel, H.3
Gross, G.4
-
11
-
-
0000137480
-
-
IR spectrum: a) C. Wentrup, R. Blanch, H. Briel, G. Gross, J. Am. Chem. Soc. 1988, 110, 1874-1880; b) O. L. Chapman, C. C. Chang, J. Kolc, N. R. Rosenquist, H. Tomioka, ibid. 1975, 97, 6586-6588; c) O. L. Chapman, K. Mattes, C. L. McIntosh, J. Pacansky, G. V. Calder, G. Orr, ibid. 1973, 95, 6134-6135; d) J. G. Radziszewski, B. A. Hess, Jr., R. Zahradnik, ibid. 1992, 114, 52-51.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6586-6588
-
-
Chapman, O.L.1
Chang, C.C.2
Kolc, J.3
Rosenquist, N.R.4
Tomioka, H.5
-
12
-
-
0000856466
-
-
IR spectrum: a) C. Wentrup, R. Blanch, H. Briel, G. Gross, J. Am. Chem. Soc. 1988, 110, 1874-1880; b) O. L. Chapman, C. C. Chang, J. Kolc, N. R. Rosenquist, H. Tomioka, ibid. 1975, 97, 6586-6588; c) O. L. Chapman, K. Mattes, C. L. McIntosh, J. Pacansky, G. V. Calder, G. Orr, ibid. 1973, 95, 6134-6135; d) J. G. Radziszewski, B. A. Hess, Jr., R. Zahradnik, ibid. 1992, 114, 52-51.
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 6134-6135
-
-
Chapman, O.L.1
Mattes, K.2
McIntosh, C.L.3
Pacansky, J.4
Calder, G.V.5
Orr, G.6
-
13
-
-
0001815234
-
-
IR spectrum: a) C. Wentrup, R. Blanch, H. Briel, G. Gross, J. Am. Chem. Soc. 1988, 110, 1874-1880; b) O. L. Chapman, C. C. Chang, J. Kolc, N. R. Rosenquist, H. Tomioka, ibid. 1975, 97, 6586-6588; c) O. L. Chapman, K. Mattes, C. L. McIntosh, J. Pacansky, G. V. Calder, G. Orr, ibid. 1973, 95, 6134-6135; d) J. G. Radziszewski, B. A. Hess, Jr., R. Zahradnik, ibid. 1992, 114, 52-51.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 52-151
-
-
Radziszewski, J.G.1
Hess Jr., B.A.2
Zahradnik, R.3
-
14
-
-
33845375008
-
-
a) D. G. Leopold, A. E. S. Miller, W. C. Lineberger, J. Am. Chem. Soc. 1986, 108, 1379-1384;
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 1379-1384
-
-
Leopold, D.G.1
Miller, A.E.S.2
Lineberger, W.C.3
-
17
-
-
0000740103
-
-
b) M. J. S. Dewar, G. P. Ford, C. H. Reynolds, ibid. 1983, 105, 3162-3167;
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 3162-3167
-
-
Dewar, M.J.S.1
Ford, G.P.2
Reynolds, C.H.3
-
19
-
-
0001309527
-
-
d) R. Liu, X. Zhao, P. Pulay, J. Phys. Chem. 1992, 96, 8336-8339;
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 8336-8339
-
-
Liu, R.1
Zhao, X.2
Pulay, P.3
-
21
-
-
0000077854
-
-
f) A. C. Scheiner, H. F. Schaefer III, B. Liu, J. Am. Chem. Soc. 1989, 111, 3118-3124;
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 3118-3124
-
-
Scheiner, A.C.1
Schaefer III, H.F.2
Liu, B.3
-
22
-
-
0001345331
-
-
g) I. Hiller, M. A. Vincent, F. M. Guest, W. von Niessen, Chem. Phys. Lett. 1987, 134, 403-406;
-
(1987)
Chem. Phys. Lett.
, vol.134
, pp. 403-406
-
-
Hiller, I.1
Vincent, M.A.2
Guest, F.M.3
Von Niessen, W.4
-
24
-
-
0021895817
-
-
i) L. Radom, R. H. Nobes, D. J. Underwood, W.-K. Lee, Pure Appl. Chem. 1986, 58, 75-88;
-
(1986)
Pure Appl. Chem.
, vol.58
, pp. 75-88
-
-
Radom, L.1
Nobes, R.H.2
Underwood, D.J.3
Lee, W.-K.4
-
25
-
-
11644316149
-
-
j) C. W. Bock, P. George, M. Trachtman, J. Phys. Chem. 1984, 88, 1467-1472;
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 1467-1472
-
-
Bock, C.W.1
George, P.2
Trachtman, M.3
-
29
-
-
0001758570
-
-
n) S. G. Wierschke, J. J. Nash, R. R. Squires, ibid. 1993, 115, 11958-11967;
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11958-11967
-
-
Wierschke, S.G.1
Nash, J.J.2
Squires, R.R.3
-
30
-
-
0000304399
-
-
o) E. Kraka, D. Cremer, Chem. Phys. Lett. 1993, 216, 333-340; we thank Prof. Dr. D. Cremer for providing the CCSD(T)/6-31G** o-benzyne geometry;
-
(1993)
Chem. Phys. Lett.
, vol.216
, pp. 333-340
-
-
Kraka, E.1
Cremer, D.2
-
32
-
-
0030590163
-
-
q) R. Lindh, M. Schütz, Chem. Phys. Lett. 1996, 258, 409-415; the experimental and theoretical thermochemical data are summarized in this paper: see also ref. [3b,d].
-
(1996)
Chem. Phys. Lett.
, vol.258
, pp. 409-415
-
-
Lindh, R.1
Schütz, M.2
-
33
-
-
0001417446
-
-
a) R. Lindh, T. J. Lee, A. Bernhardsson, B. J. Persson, G. Karlström, J. Am. Chem. Soc. 1995, 117, 7186-7194; we thank Prof. Dr. R. Lindh for providing the CASSCF(8,8)/DZP o-benzyne geometry;
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7186-7194
-
-
Lindh, R.1
Lee, T.J.2
Bernhardsson, A.3
Persson, B.J.4
Karlström, G.5
-
34
-
-
0000711094
-
-
b) O. Bludsky, V. Spirko, R. Kobayashi, P. Jørgensen, Chem. Phys. Lett. 1994, 228, 568-574;
-
(1994)
Chem. Phys. Lett.
, vol.228
, pp. 568-574
-
-
Bludsky, O.1
Spirko, V.2
Kobayashi, R.3
Jørgensen, P.4
-
35
-
-
85005697406
-
-
c) P. B. Karadakov, J. Gerratt, G. Raos, D. L. Cooper, M. Raimondi, Isr. J. Chem. 1993, 33, 253-264.
-
(1993)
Isr. J. Chem.
, vol.33
, pp. 253-264
-
-
Karadakov, P.B.1
Gerratt, J.2
Raos, G.3
Cooper, D.L.4
Raimondi, M.5
-
36
-
-
0000661478
-
-
R. Warmuth, Angew. Chem. 1997, 109, 1406-1409; Angew. Chem. Int. Ed. Engl. 1997, 36, 1347-1350.
-
(1997)
Angew. Chem.
, vol.109
, pp. 1406-1409
-
-
Warmuth, R.1
-
37
-
-
0030803420
-
-
R. Warmuth, Angew. Chem. 1997, 109, 1406-1409; Angew. Chem. Int. Ed. Engl. 1997, 36, 1347-1350.
-
(1997)
Angew. Chem. Int. Ed. Engl.
, vol.36
, pp. 1347-1350
-
-
-
38
-
-
0003792006
-
-
Verlag Chemie, Weinheim, New York
-
a) W. Kutzelnigg, Einführung in die Theoretische Chemie, 2nd ed., Verlag Chemie, Weinheim, New York, 1978, p. 318;
-
(1978)
Einführung in die Theoretische Chemie, 2nd Ed.
, pp. 318
-
-
Kutzelnigg, W.1
-
39
-
-
0000502724
-
-
and references therein
-
b) P. C. Hiberty, D. Danovich, A. Shurki, S. Shaik, J. Am. Chem. Soc. 1995, 117, 7760-7768, and references therein;
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7760-7768
-
-
Hiberty, P.C.1
Danovich, D.2
Shurki, A.3
Shaik, S.4
-
40
-
-
0002458972
-
-
c) A. Gobbi, Y. Yamguchi, G. Frenking, H. F. Schaefer III, Chem. Phys. Lett. 1995, 244, 27-31.
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 27-31
-
-
Gobbi, A.1
Yamguchi, Y.2
Frenking, G.3
Schaefer III, H.F.4
-
41
-
-
84873055189
-
-
Wiley-Interscience, New York
-
W. J. Hehre, L. Radom, P. von R. Schleyer, J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley-Interscience, New York, 1986, p. 239.
-
(1986)
Ab Initio Molecular Orbital Theory
, pp. 239
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
42
-
-
0000237308
-
-
A. M. Orendt, J. C. Facelli, J. G, Radziszewski, W. J. Horton, D. M. Grant, J. Michl, J. Am. Chem. Soc. 1996, 118, 846-852.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 846-852
-
-
Orendt, A.M.1
Facelli, J.C.2
Radziszewski, J.G.3
Horton, W.J.4
Grant, D.M.5
Michl, J.6
-
44
-
-
0345491105
-
-
b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
46
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Gaussian 94, Revision D.2: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Latham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision D.2
-
-
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.A.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Latham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
48
-
-
0011190497
-
-
a) P. von R. Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N. J. R. van Eikema Hommes, J. Am. Chem. Soc. 1996, 118, 6317-6318;
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317-6318
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Van Eikema Hommes, N.J.R.5
-
49
-
-
0001450708
-
-
b) H. Jiao, P. von R. Schleyer, Angew. Chem. 1996, 108, 2548-2551; Angew. Chem. Int. Ed. Engl. 1996, 35, 2383-2386;
-
(1996)
Angew. Chem.
, vol.108
, pp. 2548-2551
-
-
Jiao, H.1
Schleyer, P.V.R.2
-
50
-
-
0030445094
-
-
b) H. Jiao, P. von R. Schleyer, Angew. Chem. 1996, 108, 2548-2551; Angew. Chem. Int. Ed. Engl. 1996, 35, 2383-2386;
-
(1996)
Angew. Chem. Int. Ed. Engl.
, vol.35
, pp. 2383-2386
-
-
-
51
-
-
0000555677
-
-
c) G. Subramanian, P. von R. Schleyer, H. Jiao, ibid. 1996, 108, 2824-2827 and 1996, 35, 2638-2641;
-
(1996)
Angew. Chem. Int. Ed. Engl.
, vol.108
, pp. 2824-2827
-
-
Subramanian, G.1
Schleyer, P.V.R.2
Jiao, H.3
-
52
-
-
0030457576
-
-
c) G. Subramanian, P. von R. Schleyer, H. Jiao, ibid. 1996, 108, 2824-2827 and 1996, 35, 2638-2641;
-
(1996)
Angew. Chem. Int. Ed. Engl.
, vol.35
, pp. 2638-2641
-
-
-
53
-
-
0030834306
-
-
d) H. Jiao, R. Nagelkerke, H. A. Kurtz, R. V. Williams, W. T. Borden, P. von R. Schleyer, J. Am. Chem. Soc. 1997, 119, 5921-5929;
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5921-5929
-
-
Jiao, H.1
Nagelkerke, R.2
Kurtz, H.A.3
Williams, R.V.4
Borden, W.T.5
Schleyer, P.V.R.6
-
54
-
-
1842333329
-
-
e) H. Jiao, P. von R. Schleyer, Y. Mo, M. A. McAllister, T. T. Tidwell, Ibid. 1997, 119, 7075-7083;
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 7075-7083
-
-
Jiao, H.1
Schleyer, P.V.R.2
Mo, Y.3
McAllister, M.A.4
Tidwell, T.T.5
-
55
-
-
0000863538
-
-
f) G. Subramanian, P. von R. Schleyer, H. Jiao, Organometallics 1997, 16, 2362-2369.
-
(1997)
Organometallics
, vol.16
, pp. 2362-2369
-
-
Subramanian, G.1
Schleyer, P.V.R.2
Jiao, H.3
-
57
-
-
11744305193
-
-
b) K. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc. 1990, 112, 8251-8260.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251-8260
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
58
-
-
0011083499
-
-
A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
59
-
-
0000814728
-
-
For the calculation of chemical shifts, see V. G. Malkin, O. L. Malkina, M. E. Casida, D. R. Salahub, J. Am. Chem. Soc. 1994, 116, 5898-5908; for the calculation of coupling constants, see V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1994, 221, 91-99.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5898-5908
-
-
Malkin, V.G.1
Malkina, O.L.2
Casida, M.E.3
Salahub, D.R.4
-
60
-
-
43949161745
-
-
For the calculation of chemical shifts, see V. G. Malkin, O. L. Malkina, M. E. Casida, D. R. Salahub, J. Am. Chem. Soc. 1994, 116, 5898-5908; for the calculation of coupling constants, see V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1994, 221, 91-99.
-
(1994)
Chem. Phys. Lett.
, vol.221
, pp. 91-99
-
-
Malkin, V.G.1
Malkina, O.L.2
Salahub, D.R.3
-
61
-
-
77954214663
-
-
(Eds.: J. M. Seminario, P. Politzer), Elsevier, Amsterdam, and references therein
-
Review: V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub in Modern Density Functional Theory (Eds.: J. M. Seminario, P. Politzer), Elsevier, Amsterdam, 1995, p. 273, and references therein.
-
(1995)
Modern Density Functional Theory
, pp. 273
-
-
Malkin, V.G.1
Malkina, O.L.2
Eriksson, L.A.3
Salahub, D.R.4
-
62
-
-
0001621298
-
-
a) P. von R. Schleyer, P. K. Freeman, H. Jiao, B. Goldfuß, Angew. Chem. 1995, 107, 332-335; Angew. Chem. Int. Ed. Engl. 1995, 34, 337-340;
-
(1995)
Angew. Chem.
, vol.107
, pp. 332-335
-
-
Schleyer, P.V.R.1
Freeman, P.K.2
Jiao, H.3
Goldfuß, B.4
-
63
-
-
33748247829
-
-
a) P. von R. Schleyer, P. K. Freeman, H. Jiao, B. Goldfuß, Angew. Chem. 1995, 107, 332-335; Angew. Chem. Int. Ed. Engl. 1995, 34, 337-340;
-
(1995)
Angew. Chem. Int. Ed. Engl.
, vol.34
, pp. 337-340
-
-
-
65
-
-
0000674896
-
-
c) H. Jiao, N. J. R. van Eikema Hommes, P. von R. Schleyer, A. de Meijere, J. Org. Chem. 1996, 61, 2826-2828.
-
(1996)
J. Org. Chem.
, vol.61
, pp. 2826-2828
-
-
Jiao, H.1
Van Eikema Hommes, N.J.R.2
Schleyer, P.V.R.3
De Meijere, A.4
-
66
-
-
0003646583
-
-
(Ed.: J. P. Snyder), Academic Press, New York
-
H.J. Dauben, Jr., J. D. Wilson, J. L. Laity in Non-Benzenoid Aromatics, Vol. 2 (Ed.: J. P. Snyder), Academic Press, New York, 1971; for recent applications, see ref. [22].
-
(1971)
Non-Benzenoid Aromatics
, vol.2
-
-
Dauben Jr., H.J.1
Wilson, J.D.2
Laity, J.L.3
-
67
-
-
37049100102
-
-
P. George, M. Trachtman, C. W. Bock, A. M. Bret, J. Chem. Soc. Perkin Trans. 2 1976, 1222-1227.
-
(1976)
J. Chem. Soc. Perkin Trans. 2
, pp. 1222-1227
-
-
George, P.1
Trachtman, M.2
Bock, C.W.3
Bret, A.M.4
-
68
-
-
0642285104
-
-
note
-
-1 based on the homodesmotic equation: 3 × (transbutadiene - ethylene) = benzene (see ref. [22c]).
-
-
-
-
69
-
-
0642346444
-
-
note
-
x (Becke3LYP/6-311 + G**).
-
-
-
-
70
-
-
0003780688
-
-
Chapman and Hall, London
-
-1 for trans-butadiene; see J. B. Pedley, R. D. Naylor, S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed., Chapman and Hall, London, 1986. The Becke3LYP/6-311 + G** total energies including thermal correction at 298 K are -230.89237 for 1, -157.16078 for trans-2-butene, - 232.20578 for benzene, and -155.95047 for trans-butadiene.
-
(1986)
Thermochemical Data of Organic Compounds, 2nd Ed.
-
-
Pedley, J.B.1
Naylor, R.D.2
Kirby, S.P.3
|