-
4
-
-
33748247829
-
-
Schleyer, P. v. R.; Freeman, P. K.; Jiao, H.; Goldfuss, B. Angew. Chem., Int. Ed. Engl. 1995, 34, 337.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 337
-
-
Schleyer, P.V.R.1
Freeman, P.K.2
Jiao, H.3
Goldfuss, B.4
-
5
-
-
0011190497
-
-
Schleyer, P. v. R.; Dransfeld, A.; Maerker, C.; Jiao, H.; Van E. Hommes, N. J. R. J. Am. Chem. Soc. 1996, 118, 6317.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317
-
-
Schleyer, P.V.R.1
Dransfeld, A.2
Maerker, C.3
Jiao, H.4
Van E. Hommes, N.J.R.5
-
6
-
-
0030662972
-
-
(a) Shurki, A.; Shaik, S. Angew. Chem., Int. Ed. Engl. 1997, 36, 2205.
-
(1997)
Angew. Chem., Int. Ed. Engl.
, vol.36
, pp. 2205
-
-
Shurki, A.1
Shaik, S.2
-
7
-
-
0000502724
-
-
(b) Hiberty, P. C.; Danovich, D.; Shurki, A.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 7760.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7760
-
-
Hiberty, P.C.1
Danovich, D.2
Shurki, A.3
Shaik, S.4
-
10
-
-
11644255232
-
-
(e) Gobbi, A.; Yamaguchi, Y.; Frenking, G.; Schaefer, H. F., III. Chem. Phys. Lett. 1995, 117, 9559.
-
(1995)
Chem. Phys. Lett.
, vol.117
, pp. 9559
-
-
Gobbi, A.1
Yamaguchi, Y.2
Frenking, G.3
Schaefer III, H.F.4
-
11
-
-
0001302196
-
-
Glendening, E. D.; Faust, R.; Streitwieser, A.; Vollhardt, K. P. C.; Weinhold, F. J. Am. Chem. Soc. 1993, 115, 10952.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 10952
-
-
Glendening, E.D.1
Faust, R.2
Streitwieser, A.3
Vollhardt, K.P.C.4
Weinhold, F.5
-
13
-
-
0000196547
-
-
(a) Taylor, P. R.; Bylaska, E.; Weare, J. H.; Kawai, R. Chem. Phys. Lett. 1995, 235, 558.
-
(1995)
Chem. Phys. Lett.
, vol.235
, pp. 558
-
-
Taylor, P.R.1
Bylaska, E.2
Weare, J.H.3
Kawai, R.4
-
15
-
-
0030855613
-
-
(c) Nendel, M.; Houk, K. N.; Tolbert, L. M.; Vogel, E.; Jiao, H.; Schleyer, P. v. R. Angew. Chem., Int. Ed. Engl. 1997, 36, 748.
-
(1997)
Angew. Chem., Int. Ed. Engl.
, vol.36
, pp. 748
-
-
Nendel, M.1
Houk, K.N.2
Tolbert, L.M.3
Vogel, E.4
Jiao, H.5
Schleyer, P.V.R.6
-
16
-
-
0001561373
-
-
(d) Choi, C. H.; Kertesz, M. J. Chem. Phys. 1998, 108, 6681; J. Phys. Chem. A 1998, 102, 3429.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 6681
-
-
Choi, C.H.1
Kertesz, M.2
-
17
-
-
0007164999
-
-
(d) Choi, C. H.; Kertesz, M. J. Chem. Phys. 1998, 108, 6681; J. Phys. Chem. A 1998, 102, 3429.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3429
-
-
-
18
-
-
0031434713
-
-
(e) Choi, C. H.; Kertesz, M.; Karpfen, A. J. Am. Chem. Soc. 1997, 119, 11994.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 11994
-
-
Choi, C.H.1
Kertesz, M.2
Karpfen, A.3
-
20
-
-
0039894705
-
-
(g) Goldfuss, B.; Schleyer, P. v. R.; Hampel, I. Organometallics 1996, 15, 1755.
-
(1996)
Organometallics
, vol.15
, pp. 1755
-
-
Goldfuss, B.1
Schleyer, P.V.R.2
Hampel, I.3
-
22
-
-
0000590728
-
-
(a) Mitchell, R. H.; Chen, Y.; Iyer, V. S.; Lau, D. Y. K.; Baldridge, K. K.; Siegel, J. S. J. Am. Chem. Soc. 1996, 118, 2907.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 2907
-
-
Mitchell, R.H.1
Chen, Y.2
Iyer, V.S.3
Lau, D.Y.K.4
Baldridge, K.K.5
Siegel, J.S.6
-
24
-
-
0029912207
-
-
Sulzbach, H. M.; Schaefer III, H. F.; Klopper, W.; Lüthi, H. P. J. Am. Chem. Soc. 1996, 118, 3519.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 3519
-
-
Sulzbach, H.M.1
Schaefer III, H.F.2
Klopper, W.3
Lüthi, H.P.4
-
27
-
-
0001450708
-
-
Jiao, H.; Schleyer, P. v. R. Angew. Chem. 1996, 108, 2548; Angew. Chem., Int. Ed. Engl. 1996, 35, 2383.
-
(1996)
Angew. Chem.
, vol.108
, pp. 2548
-
-
Jiao, H.1
Schleyer, P.V.R.2
-
28
-
-
0030445094
-
-
Jiao, H.; Schleyer, P. v. R. Angew. Chem. 1996, 108, 2548; Angew. Chem., Int. Ed. Engl. 1996, 35, 2383.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 2383
-
-
-
29
-
-
84982362090
-
-
Vogel, E.; Sombroek, J.; Wagemann, W. Angew. Chem., Int. Ed Engl. 1975, 14, 564.
-
(1975)
Angew. Chem., Int. Ed Engl.
, vol.14
, pp. 564
-
-
Vogel, E.1
Sombroek, J.2
Wagemann, W.3
-
30
-
-
84981939462
-
-
Vogel, E.; Haberland, U.; Günther, H. Angew. Chem., Int. Ed Engl. 1970, 9, 513.
-
(1970)
Angew. Chem., Int. Ed Engl.
, vol.9
, pp. 513
-
-
Vogel, E.1
Haberland, U.2
Günther, H.3
-
31
-
-
0011777918
-
-
Destro, R.; Pilati, T.; Simonetta, M. Acta Crystallogr. B 1977, B33, 940.
-
(1977)
Acta Crystallogr. B
, vol.B33
, pp. 940
-
-
Destro, R.1
Pilati, T.2
Simonetta, M.3
-
32
-
-
0005097782
-
-
Gramacioli, C. M.; Mimun, A. S.; Mugnoli, A.; Simonetta, M. J. Am. Chem. Soc. 1973, 95, 3149.
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 3149
-
-
Gramacioli, C.M.1
Mimun, A.S.2
Mugnoli, A.3
Simonetta, M.4
-
33
-
-
84871008794
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94
-
-
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
Peterson, 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
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..
-
34
-
-
84986437005
-
-
For Macromodel V5.0, see: Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Camfield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 440
-
-
Mohamadi, F.1
Richards, N.G.J.2
Guida, W.C.3
Liskamp, R.4
Camfield, C.5
Chang, G.6
Hendrickson, T.7
Still, W.C.8
-
35
-
-
85005470381
-
-
Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345.
-
(1993)
Isr. J. Chem.
, vol.33
, pp. 345
-
-
Pople, J.A.1
Scott, A.P.2
Wong, M.W.3
Radom, L.4
-
37
-
-
0003646583
-
-
Synder, J., Ed.; Academic Press: New York, references cited therein
-
Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
-
(1971)
Non-Benzenoid Aromatics
, vol.2
-
-
Dauben Jr., H.J.1
Wilson, J.D.2
Laity, J.L.3
-
38
-
-
0030197712
-
-
Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12299
-
-
Jiao, H.1
Schleyer, P.V.R.2
Glukhovtsev, M.N.3
-
39
-
-
0000674896
-
-
Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
-
(1996)
J. Org. Chem.
, vol.61
, pp. 2826
-
-
Jiao, H.1
Van E. Hommes, N.J.R.2
Schleyer, P.V.R.3
De Meijere, A.4
-
40
-
-
1842333329
-
-
Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 7075
-
-
Jiao, H.1
Schleyer, P.V.R.2
Mo, Y.3
McAllister, M.A.4
Tidwell, T.T.5
-
41
-
-
0001001560
-
AIP Conference Proceedings 330
-
E.C.C.C.1, Bernardi, F., Rivail, J.-L., Eds.; American Institute of Physics: Woodbury, New York
-
Jiao, H.; Schleyer, P. v. R. AIP Conference Proceedings 330, E.C.C.C.1, Computational Chemistry, Bernardi, F., Rivail, J.-L., Eds.; American Institute of Physics: Woodbury, New York, 1995; p 107.
-
(1995)
Computational Chemistry
, pp. 107
-
-
Jiao, H.1
Schleyer, P.V.R.2
-
44
-
-
0000572756
-
-
Springer Verlag: Berlin
-
(c) Kutzelnigg, W.; Fleisher, U.; Schindler, M. NMR, Basic Principles and Progress; Springer Verlag: Berlin, 1990; Vol. 23, p 165.
-
(1990)
NMR, Basic Principles and Progress
, vol.23
, pp. 165
-
-
Kutzelnigg, W.1
Fleisher, U.2
Schindler, M.3
-
45
-
-
0030834306
-
-
Jiao, H.; Nagelkerke, R.; Kurtz, H. A.; Williams, R. V.; Borden, W. T.; Schleyer, P. v. R. J. Am. Chem. Soc. 1997, 119, 5921. The IGLO/ DZ increment values (in ppm cgs) are -17.8 (Me), -14.8 (>CH2), -11.5 (>CH-), -7.6 (>C<), -10.0 (-CH=) and -6.9 (>C=).
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5921
-
-
Jiao, H.1
Nagelkerke, R.2
Kurtz, H.A.3
Williams, R.V.4
Borden, W.T.5
Schleyer, P.V.R.6
-
48
-
-
0038171559
-
-
Bühl, M.; Thiel, W.; Jiao, H.; Schleyer, P. v. R.; Saunders, M.; Anet, F. A. L. J. Am. Chem. Soc. 1994, 116, 6005.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 6005
-
-
Bühl, M.1
Thiel, W.2
Jiao, H.3
Schleyer, P.V.R.4
Saunders, M.5
Anet, F.A.L.6
-
49
-
-
0029770555
-
-
There are 30 bond lengths of 1.38 Å and 60 of 1.45 Å. Diederich, F.; Thilgen, F. Science 1996, 271, 317.
-
(1996)
Science
, vol.271
, pp. 317
-
-
Diederich, F.1
Thilgen, F.2
-
51
-
-
0000801281
-
-
MP2/6-31G* single point computations also have been performed on the HF/6-31G* geometries, even though the delocalized anti (2D) RHF/ 6-31G* wavefunction was found to be unstable with respect to the UHF wavefunction. MPn energies are not reliable if the wave functions are unstable (Cársky, P.; Hubač, I. Theor. Chim. Acta 1991, 80, 407), but such calculations are nevertheless often performed. Since the optimized UHF wave functions were highly spin-contaminated, UMP2 calculations were not pursued.
-
(1991)
Theor. Chim. Acta
, vol.80
, pp. 407
-
-
Cársky, P.1
Hubač, I.2
-
52
-
-
0001847037
-
-
Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 221, 100.
-
(1994)
Chem. Phys. Lett.
, vol.221
, pp. 100
-
-
Johnson, B.G.1
Gonzales, C.A.2
Gill, P.M.W.3
Pople, J.A.4
-
53
-
-
85034310033
-
-
Manuscript in preparation
-
This small exaltation (-6.4) and the NICS (-7.2) for the outer ring are ascribed to the slightly homoaromatic character of the cyclohepatriene moiety of the anti localized structure (2L). For a discussion of cycloheptatrienes: Jiao, H.; Schleyer, P. v. R. Manuscript in preparation.
-
-
-
Jiao, H.1
Schleyer, P.V.R.2
-
55
-
-
85034305318
-
-
(b) Cremer, D.; Dirk, B. Angew. Chem., Int. Ed. Engl. 1982, 21, 869.
-
(1982)
Angew. Chem., Int. Ed. Engl.
, vol.21
, pp. 869
-
-
Cremer, D.1
Dirk, B.2
-
57
-
-
33845379197
-
-
(d) Catti, C.; Barzaghi, M.; Simonetta, M. J. Am. Chem. Soc. 1985, 107, 878.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 878
-
-
Catti, C.1
Barzaghi, M.2
Simonetta, M.3
-
58
-
-
0041995734
-
-
(e) Simonetta, M.; Barzaghi, M.; Gatti, C. J. Mol. Struct. (THEOCHEM) 1986, 138, 39.
-
(1986)
J. Mol. Struct. (THEOCHEM)
, vol.138
, pp. 39
-
-
Simonetta, M.1
Barzaghi, M.2
Gatti, C.3
-
59
-
-
0038420083
-
-
(f) Bock, C. W.; George, P.; Cluster, J. P. J. Mol. Struct. (THEOCHEM) 1991, 234, 227.
-
(1991)
J. Mol. Struct. (THEOCHEM)
, vol.234
, pp. 227
-
-
Bock, C.W.1
George, P.2
Cluster, J.P.3
-
60
-
-
0011680386
-
-
(g) George, P.; Clusker, J. P.; Bock, C. W. J. Mol. Struct. (THEOCHEM) 1991, 235, 193.
-
(1991)
J. Mol. Struct. (THEOCHEM)
, vol.235
, pp. 193
-
-
George, P.1
Clusker, J.P.2
Bock, C.W.3
-
61
-
-
0042496553
-
-
(h) Sironi, M.; Raimondi, M.; Copper, D. L.; Gerratt, J. J. Mol. Struct. (THEOCHEM) 1995, 338, 257.
-
(1995)
J. Mol. Struct. (THEOCHEM)
, vol.338
, pp. 257
-
-
Sironi, M.1
Raimondi, M.2
Copper, D.L.3
Gerratt, J.4
-
62
-
-
0030994144
-
-
(i) Mealli, C.; Ienco, A.; Boyt, E. B. Jr.; Zoellner, R. W. Chem. Eur. J. 1997, 3, 958.
-
(1997)
Chem. Eur. J.
, vol.3
, pp. 958
-
-
Mealli, C.1
Ienco, A.2
Boyt Jr., E.B.3
Zoellner, R.W.4
-
63
-
-
0000715553
-
-
Bianchi, R.; Pilati, T.; Simonetta, M. Acta Crystallogr. 1980, B36, 3146.
-
(1980)
Acta Crystallogr.
, vol.B36
, pp. 3146
-
-
Bianchi, R.1
Pilati, T.2
Simonetta, M.3
-
65
-
-
0000038804
-
-
(b) Peck, R. C.; Schulman, J. M.; Disch, R. L. J. Phys. Chem. 1990, 94, 6637.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 6637
-
-
Peck, R.C.1
Schulman, J.M.2
Disch, R.L.3
|