-
1
-
-
0004707040
-
-
(Eds.: B. Cornils, W. A. Herrmann), VCH, Weinheim
-
R. A. Sheldon, in Applied Homogeneous Catalysis with Organometallic Compounds (Eds.: B. Cornils, W. A. Herrmann), VCH, Weinheim, 1996, vol. 1, p. 441.
-
(1996)
Applied Homogeneous Catalysis with Organometallic Compounds
, vol.1
, pp. 441
-
-
Sheldon, R.A.1
-
2
-
-
85163240322
-
-
US 3.350.422, 1967; US 3.351.635, 1967
-
J. Koller, US 3.350.422, 1967; US 3.351.635, 1967.
-
-
-
Koller, J.1
-
3
-
-
12044249112
-
-
[3a] A. Butler, M.-J. Clague, G. Meister, Chem. Rev. 1994, 94, 625 and references cited therein.
-
(1994)
Chem. Rev.
, vol.94
, pp. 625
-
-
Butler, A.1
Clague, M.-J.2
Meister, G.3
-
4
-
-
0030973353
-
-
[3b] V. Conte, F. Di Furia, S. Moro, J. Mol. Catal. 1997, 120, 93.
-
(1997)
J. Mol. Catal.
, vol.120
, pp. 93
-
-
Conte, V.1
Di Furia, F.2
Moro, S.3
-
6
-
-
1642436621
-
-
[4b] C. Venturello, R. D'Aloisio, J. C. J. Bart, M. Ricci, J. Mol. Catal. 1985, 32, 107.
-
(1985)
J. Mol. Catal.
, vol.32
, pp. 107
-
-
Venturello, C.1
D'Aloisio, R.2
Bart, J.C.J.3
Ricci, M.4
-
7
-
-
0000270847
-
-
(Eds.: A. Ohno, N. Furukawa), MYU, Tokyo
-
[4c] Y. Ishii, M. Ogawa, in Reviews on Hetcroatom Chemistry (Eds.: A. Ohno, N. Furukawa), MYU, Tokyo, 1990, vol. 3, p. 121;
-
(1990)
Reviews on Hetcroatom Chemistry
, vol.3
, pp. 121
-
-
Ishii, Y.1
Ogawa, M.2
-
10
-
-
0032578148
-
-
[4e] M. Bösing, A. Nöh, I. Loose, B. Krebs, J. Am. Chem. Soc. 1998, 120, 7252.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 7252
-
-
Bösing, M.1
Nöh, A.2
Loose, I.3
Krebs, B.4
-
12
-
-
0000162949
-
-
[6a] C. C. Romão, F. E. Kühn, W. A. Herrmann, Chem. Rev. 1997, 97, 3197 and references cited therein.
-
(1997)
Chem. Rev.
, vol.97
, pp. 3197
-
-
Romão, C.C.1
Kühn, F.E.2
Herrmann, W.A.3
-
14
-
-
85163238358
-
-
DE 3.902.357, 1989; EP 90101439.9, 1990
-
[6c] W. A. Herrmann, D. W. Marz, W. Wagner, J. G. Kuchler, G. Weichselbaumer, R. W. Fischer (Hoechst AG), DE 3.902.357, 1989; EP 90101439.9, 1990.
-
-
-
Herrmann, W.A.1
Marz, D.W.2
Wagner, W.3
Kuchler, J.G.4
Weichselbaumer, G.5
Fischer, R.W.6
-
22
-
-
0032705214
-
-
G. Wahl, D. Kleinhenz, A. Schorm, J. Sundermeyer, R. Stowasser, C. Rummey, G. Bringmann, C. Fickert, W. Kiefer, Chem. Eur. J. 1999, 5, 3237.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 3237
-
-
Wahl, G.1
Kleinhenz, D.2
Schorm, A.3
Sundermeyer, J.4
Stowasser, R.5
Rummey, C.6
Bringmann, G.7
Fickert, C.8
Kiefer, W.9
-
25
-
-
0027623737
-
-
E. P. Talsi, K. V. Shalyaev, K. I. Zamaraev, J. Mol. Catal. 1993, 83, 347 and references cited therein.
-
(1993)
J. Mol. Catal.
, vol.83
, pp. 347
-
-
Talsi, E.P.1
Shalyaev, K.V.2
Zamaraev, K.I.3
-
31
-
-
0001234969
-
-
P. Gisdakis, S. Antonczak, S. Köstlmeier, W. A. Herrmann, W. A.; N. Rösch, Angew. Chem. 1998, 110, 2333;
-
(1998)
Angew. Chem.
, vol.110
, pp. 2333
-
-
Gisdakis, P.1
Antonczak, S.2
Köstlmeier, S.3
Herrmann, W.A.4
Rösch, W.A.N.5
-
33
-
-
0001072184
-
-
I. V. Yudanov, P. Gisdakis, C. Di Valentin, N. Rösch, Eur. J. Inorg. Chem. 1999, 5, 3603.
-
(1999)
Eur. J. Inorg. Chem.
, vol.5
, pp. 3603
-
-
Yudanov, I.V.1
Gisdakis, P.2
Di Valentin, C.3
Rösch, N.4
-
34
-
-
0034684173
-
-
D. V. Deubel, J. Sundermeyer, G. Frenking, J. Am. Chem. Soc. 2000, 122, 10101.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 10101
-
-
Deubel, D.V.1
Sundermeyer, J.2
Frenking, G.3
-
36
-
-
0034622865
-
-
I. V. Yudanov, C. Di Valentin, P. Gisdakis, N. Rösch, J. Mol. Catal. 2000, 158, 189.
-
(2000)
J. Mol. Catal.
, vol.158
, pp. 189
-
-
Yudanov, I.V.1
Di Valentin, C.2
Gisdakis, P.3
Rösch, N.4
-
37
-
-
0034685749
-
-
C. Di Valentin, P. Gisdakis, I. V. Yudanov, N. Rösch, J. Org. Chem. 2000, 65, 2996.
-
(2000)
J. Org. Chem.
, vol.65
, pp. 2996
-
-
Di Valentin, C.1
Gisdakis, P.2
Yudanov, I.V.3
Rösch, N.4
-
38
-
-
0034700593
-
-
D. V. Deubel, G. Frenking, H. M. Senn, J. Sundermeyer, Chem. Commun. 2000, 2469.
-
(2000)
Chem. Commun.
, pp. 2469
-
-
Deubel, D.V.1
Frenking, G.2
Senn, H.M.3
Sundermeyer, J.4
-
39
-
-
0003298969
-
-
D. V. Deubel, J. Sundermeyer, G. Frenking, Org. Lett., 2001, 3, 329.
-
(2001)
Org. Lett.
, vol.3
, pp. 329
-
-
Deubel, D.V.1
Sundermeyer, J.2
Frenking, G.3
-
42
-
-
0042072478
-
-
H. Mimoun, I. Seree de Roch, L. Sajus, Tetrahedron 1970, 26, 37.
-
(1970)
Tetrahedron
, vol.26
, pp. 37
-
-
Mimoun, H.1
Seree De Roch, I.2
Sajus, L.3
-
43
-
-
0034729027
-
-
D. V. Deubel, J. Sundermeyer, G. Frenking, Inorg. Chem. 2000, 39, 2314.
-
(2000)
Inorg. Chem.
, vol.39
, pp. 2314
-
-
Deubel, D.V.1
Sundermeyer, J.2
Frenking, G.3
-
44
-
-
0000633089
-
-
K. B. Sharpless, J. M. Townsend, D. R. Williams, J. Am. Chem. Soc. 1972, 94, 295.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 295
-
-
Sharpless, K.B.1
Townsend, J.M.2
Williams, D.R.3
-
45
-
-
85163237712
-
-
note
-
[16]).
-
-
-
-
49
-
-
2442617487
-
-
[30a] J. S. Binkley, J. A. Pople, W. J. Hehre, J. Am. Chem. Soc. 1980, 102, 939.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
50
-
-
0347170005
-
-
[30b] W. J. Hehre, R. Ditchfield, 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
-
51
-
-
18744407471
-
-
(Eds.: K. B. Lipkowitz, D. B. Boyd), VCH, New York
-
G. Frenking, I. Antes, M. Böhme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, S. F. Vyboishchikov, Reviews in Computational Chemistry (Eds.: K. B. Lipkowitz, D. B. Boyd), VCH, New York, 1996, vol. 8, p. 63.
-
(1996)
Reviews in Computational Chemistry
, vol.8
, pp. 63
-
-
Frenking, G.1
Antes, I.2
Böhme, M.3
Dapprich, S.4
Ehlers, A.W.5
Jonas, V.6
Neuhaus, A.7
Otto, M.8
Stegmann, R.9
Veldkamp, A.10
Vyboishchikov, S.F.11
-
52
-
-
43949164303
-
-
A. W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, 111.
-
(1993)
Chem. Phys. Lett.
, vol.208
, pp. 111
-
-
Ehlers, A.W.1
Böhme, M.2
Dapprich, S.3
Gobbi, A.4
Höllwarth, A.5
Jonas, V.6
Köhler, K.F.7
Stegmann, R.8
Veldkamp, A.9
Frenking, G.10
-
53
-
-
84986468715
-
-
T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. v. R. Schleyer, J. Comput. Chem. 1983, 4, 294.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
55
-
-
0011083499
-
-
A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
56
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.3, Gaussian, Inc., Pittsburgh PA, 1998.
-
(1998)
Gaussian 98, Revision A.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
59
-
-
85163239139
-
-
CDA 2.1, S. Dapprich, G. Frenking, Marburg, 1994. The program is available via ftp.chemie.uni-marburg.de/pub/cda
-
-
-
-
61
-
-
85163239376
-
-
note
-
[16]).
-
-
-
-
64
-
-
0032481334
-
-
R. D. Bach, M. N. Glukhovtsev, C. Canepa, J. Am. Chem. Soc. 1998, 120, 775.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 775
-
-
Bach, R.D.1
Glukhovtsev, M.N.2
Canepa, C.3
-
65
-
-
0022790228
-
-
G. Amato, A. Arcoria, F. P. Ballistreri, G. A. Tomaselli, J. Mol. Catal. 1986, 37, 165.
-
(1986)
J. Mol. Catal.
, vol.37
, pp. 165
-
-
Amato, G.1
Arcoria, A.2
Ballistreri, F.P.3
Tomaselli, G.A.4
-
66
-
-
85163238609
-
-
PhD thesis, Würzburg University, Germany
-
[44a] G. Wahl, PhD thesis, Würzburg University, Germany, 1998.
-
(1998)
-
-
Wahl, G.1
-
67
-
-
85163239745
-
-
PhD thesis, Marburg University, Germany
-
[44b] D. Kleinhenz, PhD thesis, Marburg University, Germany, 2000.
-
(2000)
-
-
Kleinhenz, D.1
-
68
-
-
85163236696
-
-
note
-
Utilizing the STO-3G basis set instead of 6-31G* at the methyl moieties for geometry optimization and frequency calculation provides results of the subsequent total-energy calculation at the B3LYP/III+ level without loss of accuracy (see Table 5).
-
-
-
-
69
-
-
0002792008
-
-
(Eds.: D. A. King, D. P. Woodruff), Elsevier, Amsterdam
-
[46a] M. A. Barteau, R. J. Madix, The Chemical Physics of Solid Surfaces and Heterogenious Catalysis (Eds.: D. A. King, D. P. Woodruff), Elsevier, Amsterdam, 1982, p. 95.
-
(1982)
The Chemical Physics of Solid Surfaces and Heterogenious Catalysis
, pp. 95
-
-
Barteau, M.A.1
Madix, R.J.2
-
71
-
-
85030384229
-
-
[46c] W. M. H. Satchler, C. Backx, R. A. Van Santen, Catal. Rev. 1981, 23, 127.
-
(1981)
Catal. Rev.
, vol.23
, pp. 127
-
-
Satchler, W.M.H.1
Backx, C.2
Van Santen, R.A.3
-
73
-
-
85163236570
-
-
note
-
Note that experimental free-enthalpy values might differ from the calculated energies. For instance, the coordination of an additional ligand L′ to the metal center is an isokinetic reaction, i.e. the entropic contribution to the free enthalpy partially compensates the enthalpic stabilization. Solvation effects were not explicitly taken into account in our study because the molecules are too large. Furthermore, there is a basis-set-superposition error (BSSE), which is, however, expected to be very small since diffuse basis functions have been employed for energy calculations.
-
-
-
-
74
-
-
85163239196
-
-
note
-
3 is utilized and omitted the investigation of the latter isomer using the improved model.
-
-
-
-
75
-
-
0032762574
-
-
F. E. Kühn, A. M. Santos, P. W. Roesky, E. Herdtweck, S. Scherer, P. Gisdakis, I. V. Yudanov, C. Di Valentin, N. Rösch, Chem. Eur. J. 1999, 5, 3603.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 3603
-
-
Kühn, F.E.1
Santos, A.M.2
Roesky, P.W.3
Herdtweck, E.4
Scherer, S.5
Gisdakis, P.6
Yudanov, I.V.7
Di Valentin, C.8
Rösch, N.9
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