-
2
-
-
0001001146
-
-
2: Uhl, W.; Layh, M.; Hildenbrand, T. J. Organomet. Chem. 1989, 364, 289.
-
(1989)
J. Organomet. Chem.
, vol.364
, pp. 289
-
-
Uhl, W.1
Layh, M.2
Hildenbrand, T.3
-
3
-
-
0039579885
-
-
2: Uhl, W.; Layh, M.; Hiller, W. J. Organomet. Chem. 1989, 368, 139.
-
(1989)
J. Organomet. Chem.
, vol.368
, pp. 139
-
-
Uhl, W.1
Layh, M.2
Hiller, W.3
-
4
-
-
0001121772
-
-
6H2: Schulter, R. D.; Cowley, A. H.; Atwood, D. A.; Jones, R. A.; Bond, M. R.; Carrano, C. J. J. Am. Chem. Soc: 1993, 115, 2070.
-
(1993)
J. Am. Chem. Soc
, vol.115
, pp. 2070
-
-
Schulter, R.D.1
Cowley, A.H.2
Atwood, D.A.3
Jones, R.A.4
Bond, M.R.5
Carrano, C.J.6
-
5
-
-
33749100265
-
-
3: Wiberg, N.; Amelunxen, K.; Noth, H.; Schmidt, M.; Schwenk, H. Angew. Chem., Int. Ed. Engl. 1996, 35, 65.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 65
-
-
Wiberg, N.1
Amelunxen, K.2
Noth, H.3
Schmidt, M.4
Schwenk, H.5
-
6
-
-
33747569885
-
-
5: Dohmeier, C.; Rohl, C.; Tacke, M.; Schnöckel, H. Angew. Chem., Int. Ed. Engl. 1991, 30, 564.
-
(1991)
Angew. Chem., Int. Ed. Engl.
, vol.30
, pp. 564
-
-
Dohmeier, C.1
Rohl, C.2
Tacke, M.3
Schnöckel, H.4
-
7
-
-
33745168627
-
-
3: Uhl, W.; Hiller, W.; Layh, M.; Schwarz, W. Angew. Chem., Int. Ed. Engl. 1992, 31, 1364.
-
(1992)
Angew. Chem., Int. Ed. Engl.
, vol.31
, pp. 1364
-
-
Uhl, W.1
Hiller, W.2
Layh, M.3
Schwarz, W.4
-
8
-
-
10544248500
-
-
3: Uhl, W.; Graupner, R.; Layh, M.; Schütz, U. J. Organomet. Chem. 1995, 493, Cl.
-
(1995)
J. Organomet. Chem.
, vol.493
-
-
Uhl, W.1
Graupner, R.2
Layh, M.3
Schütz, U.4
-
9
-
-
33745171768
-
-
Hiller, W.; Klinkhammer, K.-W.; Uhl, W.; Wagner, J. Angew. Chem., Int. Ed. Engl. 1991, 30, 179.
-
(1991)
Angew. Chem., Int. Ed. Engl.
, vol.30
, pp. 179
-
-
Hiller, W.1
Klinkhammer, K.-W.2
Uhl, W.3
Wagner, J.4
-
11
-
-
33747578380
-
-
(b) Dohmeier, C.; Loos, D.; Schnöckel, H. Angew. Chem., Int. Ed. Engl. 1996, 35, 129.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 129
-
-
Dohmeier, C.1
Loos, D.2
Schnöckel, H.3
-
12
-
-
33748226342
-
-
(c) Uhl, W. Angew, Chem., Int. Ed. Engl. 1993, 32, 1386.
-
(1993)
Angew, Chem., Int. Ed. Engl.
, vol.32
, pp. 1386
-
-
Uhl, W.1
-
13
-
-
0000065743
-
-
(a) Li, X.-W.; Pennington, W. T.; Robinson, G. H. Organometallics 1995, 14, 2109.
-
(1995)
Organometallics
, vol.14
, pp. 2109
-
-
Li, X.-W.1
Pennington, W.T.2
Robinson, G.H.3
-
14
-
-
85013601931
-
-
(b) Li, X.-W.; Pennington, W. T.; Robinson, G. H. Main Group Chem. 1996, 1, 301.
-
(1996)
Main Group Chem.
, vol.1
, pp. 301
-
-
Li, X.-W.1
Pennington, W.T.2
Robinson, G.H.3
-
15
-
-
0346774592
-
-
(c) Robinson, G. H.; Li, X.-W.; Pennington, W. T. J. Organomet. Chem. 1995, 501, 399.
-
(1995)
J. Organomet. Chem.
, vol.501
, pp. 399
-
-
Robinson, G.H.1
Li, X.-W.2
Pennington, W.T.3
-
16
-
-
0000056251
-
-
Li, X.-W.; Pennington, W. T.; Robinson, G. H. J. Am. Chem. Soc. 1995, 117, 7578.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7578
-
-
Li, X.-W.1
Pennington, W.T.2
Robinson, G.H.3
-
17
-
-
0000871742
-
-
Li, X.-W.; Xie, Y.; Schreiner, P. R.; Gripper, K. D.; Crittendon, R. C.; Campana, C. F.; Schaefer, H. F.; Robinson, G. H. Organometallics 1996, 15, 3798.
-
(1996)
Organometallics
, vol.15
, pp. 3798
-
-
Li, X.-W.1
Xie, Y.2
Schreiner, P.R.3
Gripper, K.D.4
Crittendon, R.C.5
Campana, C.F.6
Schaefer, H.F.7
Robinson, G.H.8
-
18
-
-
33748223863
-
-
Dohmeier. C.; Mocker, M.; Schnöckel, H.; Lötz, A.; Schneider, U.; Ahlrichs, R. Angew. Chem., Int. Ed. Engl. 1993, 32, 1428.
-
(1993)
Angew. Chem., Int. Ed. Engl.
, vol.32
, pp. 1428
-
-
Dohmeier, C.1
Mocker, M.2
Schnöckel, H.3
Lötz, A.4
Schneider, U.5
Ahlrichs, R.6
-
22
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
-
(1988)
Phys. Rev.
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
23
-
-
84990635709
-
-
Thakkar, A. J.; Koga, T.; Saito, M.; Hoffmeyer, R. E. Int. J. Quantum Chem. Symp. 1993, 27, 343.
-
(1993)
Int. J. Quantum Chem. Symp.
, vol.27
, pp. 343
-
-
Thakkar, A.J.1
Koga, T.2
Saito, M.3
Hoffmeyer, R.E.4
-
26
-
-
0011648342
-
-
Ma, B.; Meredith, C.; Schaefer, H. F. J. Chem. Phys. 1994, 98, 8216.
-
(1994)
J. Chem. Phys.
, vol.98
, pp. 8216
-
-
Ma, B.1
Meredith, C.2
Schaefer, H.F.3
-
30
-
-
0001431868
-
-
Pople, J. A.; Raghavaehari, K.; Schlegel, H. B.; Binsley, J. S. Int. J. Quantum Chem. Symp. 1979, 13, 255.
-
(1979)
Int. J. Quantum Chem. Symp.
, vol.13
, pp. 255
-
-
Pople, J.A.1
Raghavaehari, K.2
Schlegel, H.B.3
Binsley, J.S.4
-
32
-
-
0001329184
-
-
Pople, J. A.; Raghavaehari, K.; Schlegal, H. B.; Binkley, J. S. Int. J. Quantum Chem. Symp. 1979, 13, 225.
-
(1979)
Int. J. Quantum Chem. Symp.
, vol.13
, pp. 225
-
-
Pople, J.A.1
Raghavaehari, K.2
Schlegal, H.B.3
Binkley, J.S.4
-
35
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Gaussian 94, Revision C.3, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; W. Gill, P. M.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavaehari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; 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.; and Pople, J. A.; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision C.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
W. Gill, P.M.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavaehari, 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..
-
36
-
-
0004073319
-
-
PSITECH Inc.: Watkinsville, GA 30677
-
PSI 2.0.8, Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remington, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Fermann, J. T.; Allen, W. D.; Brooks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M.; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F., PSITECH Inc.: Watkinsville, GA 30677, 1994.
-
(1994)
PSI 2.0.8
-
-
Janssen, C.L.1
Seidl, E.T.2
Scuseria, G.E.3
Hamilton, T.P.4
Yamaguchi, Y.5
Remington, R.B.6
Xie, Y.7
Vacek, G.8
Sherrill, C.D.9
Crawford, T.D.10
Fermann, J.T.11
Allen, W.D.12
Brooks, B.R.13
Fitzgerald, G.B.14
Fox, D.J.15
Gaw, J.F.16
Handy, N.C.17
Laidig, W.D.18
Lee, T.J.19
Pitzer, R.M.20
Rice, J.E.21
Saxe, P.22
Scheiner, A.C.23
Schaefer, H.F.24
more..
-
37
-
-
10544236034
-
-
note
-
Note that the computation of GIAO-DFT chemical shifts is not yet implemented in the Gaussian 94 program suite. However, NICS are not likely to be very sensitive to electron correlation effects. Since only relative NICS are compared in the present paper, the qualitative results should not change even when electron correlation is included. Note also that NICS are not very basis set dependent either, as shown in ref. 2.
-
-
-
-
38
-
-
0011190497
-
-
Schlever, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. v. E. J. Am. Chem. Soc. 1996, 118, 6317.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317
-
-
Schlever, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes, N.V.E.5
-
40
-
-
33748247829
-
-
Schleyer. P. v. R.; Freeman, P.; 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.2
Jiao, H.3
Goldfuss, B.4
-
41
-
-
33748633427
-
-
Lambert, C.; Schleyer, P. v. R. Angew. Chem., Int. Ed. Engl. 1994, 33, 1129.
-
(1994)
Angew. Chem., Int. Ed. Engl.
, vol.33
, pp. 1129
-
-
Lambert, C.1
Schleyer, P.V.R.2
-
43
-
-
10544247705
-
-
Allred-Rochow electronegativity scale
-
Allred-Rochow electronegativity scale.
-
-
-
-
44
-
-
0000211733
-
-
(a) Paquette, L. A., Bauer, W.; Sivik, M. R.; Bühl, M.; Feigel, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1990, 112, 8776.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8776
-
-
Paquette, L.A.1
Bauer, W.2
Sivik, M.R.3
Bühl, M.4
Feigel, M.5
Schleyer, P.V.R.6
-
45
-
-
33748225178
-
-
(b) Jiao, H.; Schleyer, P. v. R. Angew. Chem., Int. Ed. Engl. 1993, 32, 1760, 1763.
-
(1993)
Angew. Chem., Int. Ed. Engl.
, vol.32
, pp. 1760
-
-
Jiao, H.1
Schleyer, P.V.R.2
-
47
-
-
0000661415
-
-
(d) Bühl, M.; Hommes, N. J. R. van E.; Schleyer, P. v. R.; Fleischer, U.; Kutzelnigg, W. J. Am. Chem. Soc. 1991, 113, 2459.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 2459
-
-
Bühl, M.1
Hommes, N.J.R.V.E.2
Schleyer, P.V.R.3
Fleischer, U.4
Kutzelnigg, W.5
-
48
-
-
33947315480
-
-
(a) Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. J. Am. Chem. Soc. 1968, 90, 811.
-
(1968)
J. Am. Chem. Soc.
, vol.90
, pp. 811
-
-
Dauben Jr., H.J.1
Wilson, J.D.2
Laity, J.L.3
-
49
-
-
33947299620
-
-
(b) Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. J. Am. Chem. Soc. 1969, 91, 1991.
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 1991
-
-
Dauben Jr., H.J.1
Wilson, J.D.2
Laity, J.L.3
-
50
-
-
0000446410
-
-
(c) Fleischer, U.; Kutzelnigg, W.; Lazzaretti, P.; Mühlenkamp, V. J. Am. Chem. Soc. 1994, 116, 5298.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5298
-
-
Fleischer, U.1
Kutzelnigg, W.2
Lazzaretti, P.3
Mühlenkamp, V.4
-
51
-
-
10544222338
-
-
Troyanowsky, C., Ed.; American Institute of Physics: Jericho, New York
-
(d) Jiao, H.; Schleyer, P. v. R. Antiaromaticity: Evidence from Magnetic Criteria (in Proceedings of the First European Conference on Computational Chemistry); Troyanowsky, C., Ed.; American Institute of Physics: Jericho, New York, 1995.
-
(1995)
Antiaromaticity: Evidence from Magnetic Criteria (in Proceedings of the First European Conference on Computational Chemistry)
-
-
Jiao, H.1
Schleyer, P.V.R.2
|