-
4
-
-
0037124758
-
-
Angew. Chem. Int. Ed. 2002, 41, 1998-2007.
-
(2002)
Angew. Chem. Int. Ed.
, vol.41
, pp. 1998-2007
-
-
-
6
-
-
0006229708
-
-
b) H. B. Kagan, N. Langlois, T. P. Dang, J. Organomet. Chem. 1975, 90, 353.
-
(1975)
J. Organomet. Chem.
, vol.90
, pp. 353
-
-
Kagan, H.B.1
Langlois, N.2
Dang, T.P.3
-
7
-
-
1542694981
-
-
a) A. Miyashita, A. Yasuda, H. Takaya, K. Toriumi, T. Ito, T. Souchi, R. Noyori, J. Am. Chim. Soc. 1980, 102, 7932-7934;
-
(1980)
J. Am. Chim. Soc.
, vol.102
, pp. 7932-7934
-
-
Miyashita, A.1
Yasuda, A.2
Takaya, H.3
Toriumi, K.4
Ito, T.5
Souchi, T.6
Noyori, R.7
-
8
-
-
0022921957
-
-
b) R. Noyori, M. Ohta, Y. Hisao, M. Kitamura, T. Ohta, H. Takaya, J. Am. Chem. Soc. 1986, 108, 7117-7119;
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 7117-7119
-
-
Noyori, R.1
Ohta, M.2
Hisao, Y.3
Kitamura, M.4
Ohta, T.5
Takaya, H.6
-
10
-
-
0037124885
-
-
Angew. Chem. Int. Ed. 2002, 41, 2008-2022.
-
(2002)
Angew. Chem. Int. Ed.
, vol.41
, pp. 2008-2022
-
-
-
11
-
-
0003544583
-
-
(Ed.: I. Ojima), Wiley-VCH, Weinheim, chap. 1
-
Reviews: a) H. Takaya, T. Ohta, R. Noyori in Catalytic Asymmetric Synthesis, 2nd ed. (Ed.: I. Ojima), Wiley-VCH, Weinheim, 2000, chap. 1;
-
(2000)
Catalytic Asymmetric Synthesis, 2nd Ed.
-
-
Takaya, H.1
Ohta, T.2
Noyori, R.3
-
15
-
-
0030909008
-
-
Examples: G. Zhu, P. Cao, O. Jiang, X. Zhang, J. Am. Chem. Soc. 1997, 119, 1799-1800.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1799-1800
-
-
Zhu, G.1
Cao, P.2
Jiang, O.3
Zhang, X.4
-
23
-
-
33847085684
-
-
A. S. C. Chan, J. J. Pluth, J. Halpern, J. Am. Chem. Soc. 1980, 102, 5952-5954.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 5952-5954
-
-
Chan, A.S.C.1
Pluth, J.J.2
Halpern, J.3
-
24
-
-
0000735257
-
-
B. McCulloch, J. Halpern, M. R. Thompson, C. R. Landis, Organometallics 1990, 9, 1392-1395.
-
(1990)
Organometallics
, vol.9
, pp. 1392-1395
-
-
McCulloch, B.1
Halpern, J.2
Thompson, M.R.3
Landis, C.R.4
-
25
-
-
37049104468
-
-
P. S. Chua, N. K. Roberts, B. Bosnien, S. J. Okrasinsi, J. Halpern, J. Chem. Soc. Chem. Commun. 1981, 1278-1981.
-
(1981)
J. Chem. Soc. Chem. Commun.
, pp. 1278-1981
-
-
Chua, P.S.1
Roberts, N.K.2
Bosnien, B.3
Okrasinsi, S.J.4
Halpern, J.5
-
27
-
-
0000353538
-
-
B. R. Bender, M. Koller, D. Nanz, W. von Philipsborn, J. Am. Chem. Soc. 1993, 115, 5889-5890.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5889-5890
-
-
Bender, B.R.1
Koller, M.2
Nanz, D.3
Von Philipsborn, W.4
-
29
-
-
23844511897
-
-
T. Schmidt, W. Baumann, H.-J. Drexler, A. Arrieta, D. Heller, H. Buschmann, Organometallics 2005, 24, 3842-3848.
-
(2005)
Organometallics
, vol.24
, pp. 3842-3848
-
-
Schmidt, T.1
Baumann, W.2
Drexler, H.-J.3
Arrieta, A.4
Heller, D.5
Buschmann, H.6
-
30
-
-
0024281561
-
-
I catalysis: C. Daniel. N. Koga, J. Han, X. Y. Fu, K. Morokuma, J. Am. Chem. Soc. 1988, 110, 3773-3787.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 3773-3787
-
-
Daniel, C.1
Koga, N.2
Han, J.3
Fu, X.Y.4
Morokuma, K.5
-
31
-
-
0000634303
-
-
Previous theoretical studies concerned the geometries of [Rh(diphosphine)(olefin)] complexes, Molecular graphics studies; a) J. M. Brown, P. L. Evans, Tetrahedron 1988, 44, 4905-4416;
-
(1988)
Tetrahedron
, vol.44
, pp. 4905-14416
-
-
Brown, J.M.1
Evans, P.L.2
-
32
-
-
0024683997
-
-
b) P. L. Bogdan, J. J. Irwin, B. Bosnich, Organometallics 1989, 8, 1450-1453.
-
(1989)
Organometallics
, vol.8
, pp. 1450-1453
-
-
Bogdan, P.L.1
Irwin, J.J.2
Bosnich, B.3
-
35
-
-
0034683083
-
-
Angew. Chem. Int. Ed. 2000, 39, 2863-2865;
-
(2000)
Angew. Chem. Int. Ed.
, vol.39
, pp. 2863-2865
-
-
-
38
-
-
14544268899
-
-
M. Li, D. Tang, X. Luo, W. Shen, Int., J. Quantum Chem. 2005, 102, 53-63.
-
(2005)
Int., J. Quantum Chem.
, vol.102
, pp. 53-63
-
-
Li, M.1
Tang, D.2
Luo, X.3
Shen, W.4
-
39
-
-
0006633385
-
-
A. Kies, A. Börner, D. Heller, R. Selke, Organometallics 1997, 16, 2096-2100.
-
(1997)
Organometallics
, vol.16
, pp. 2096-2100
-
-
Kies, A.1
Börner, A.2
Heller, D.3
Selke, R.4
-
40
-
-
0000935935
-
-
J. S. Glovannetti, C. M. Kelly, C. R. Landis, J. Am. Chem. Soc. 1993, 115, 4040-4057.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 4040-4057
-
-
Glovannetti, J.S.1
Kelly, C.M.2
Landis, C.R.3
-
43
-
-
0000353538
-
-
B. R. Bender, M. Koller, D. Nanz, W. von Philipsborn, J. Am. Chem. Soc. 1993, 115, 5889-5890.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5889-5890
-
-
Bender, B.R.1
Koller, M.2
Nanz, D.3
Von Philipsborn, W.4
-
44
-
-
0001338514
-
-
I. Ojima, T. Kogure, N. Yoda, J. Org. Chem. 1980, 45, 4728-4739.
-
(1980)
J. Org. Chem.
, vol.45
, pp. 4728-4739
-
-
Ojima, I.1
Kogure, T.2
Yoda, N.3
-
46
-
-
0002534339
-
-
A. Harthun, R. Kadyrov, R. Selke, J. Bargon, Angew. Chem. 1997, 109, 1155-1156;
-
(1997)
Angew. Chem.
, vol.109
, pp. 1155-1156
-
-
Harthun, A.1
Kadyrov, R.2
Selke, R.3
Bargon, J.4
-
48
-
-
0024702393
-
-
a) M. M. Taqui Khan, S. A. Samad, M. R. H. Siddiqui, J. Mol. Catal. 1989, 53, 23;
-
(1989)
J. Mol. Catal.
, vol.53
, pp. 23
-
-
Taqui Khan, M.M.1
Samad, S.A.2
Siddiqui, M.R.H.3
-
49
-
-
0024905410
-
-
and references cited therein
-
b) M. M. Taqui Khan, B. Taqui Khan, S. M. Ali, J. Mol. Catal. 1989, 57, 29 and references cited therein.
-
(1989)
J. Mol. Catal.
, vol.57
, pp. 29
-
-
Taqui Khan, M.M.1
Taqui Khan, B.2
Ali, S.M.3
-
50
-
-
0034810580
-
-
I. D. Gridnev, M. Yasutaku, N. Higashi, T. Imamoto, J. Am. Chem. Soc. 2001, 123, 5268-5276.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 5268-5276
-
-
Gridnev, I.D.1
Yasutaku, M.2
Higashi, N.3
Imamoto, T.4
-
51
-
-
0001582682
-
-
I. D. Gridnev, Y. Yamanoi, N. Higashi, H. Tsuruka, M. Yasutake, T. Imamoto, Adv. Synth. Catal. 2001, 343, 118-136.
-
(2001)
Adv. Synth. Catal.
, vol.343
, pp. 118-136
-
-
Gridnev, I.D.1
Yamanoi, Y.2
Higashi, N.3
Tsuruka, H.4
Yasutake, M.5
Imamoto, T.6
-
52
-
-
0034645587
-
-
R. Giernoth, H. Heinrich, N. J. Adams, R. J. Decth, J. Bargon, J. M. Brown, J. Am. Chem. Soc. 2000, 122, 12381-12382.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 12381-12382
-
-
Giernoth, R.1
Heinrich, H.2
Adams, N.J.3
Decth, R.J.4
Bargon, J.5
Brown, J.M.6
-
53
-
-
1842782788
-
-
I. D. Gridnev, M. Yasutake, T. Imamoto, I. P. Beletskaya, Proc. Natl. Acad. Sci. USA 2004, 101, 5385-5390.
-
(2004)
Proc. Natl. Acad. Sci. USA
, vol.101
, pp. 5385-5390
-
-
Gridnev, I.D.1
Yasutake, M.2
Imamoto, T.3
Beletskaya, I.P.4
-
54
-
-
0001628139
-
-
A. Miyashita, H. Takaya, T. Souchi, R. Noyori, Tetrahedron 1984, 40, 1245-1253.
-
(1984)
Tetrahedron
, vol.40
, pp. 1245-1253
-
-
Miyashita, A.1
Takaya, H.2
Souchi, T.3
Noyori, R.4
-
55
-
-
0037067033
-
-
M. Kitamura, M. Tsukamoto, Y. Bessho, M. Yoshimura, U. M. Kobs, Widhalm, R. Noyori, J. Am. Chem. Soc. 2002, 124, 6649-6667.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 6649-6667
-
-
Kitamura, M.1
Tsukamoto, M.2
Bessho, Y.3
Yoshimura, M.4
Kobs, U.M.5
Widhalm6
Noyori, R.7
-
56
-
-
0032494440
-
-
B. F. M. Kimmich, E. Somsook, C. R. Landis, J. Am. Chem. Soc. 1998, 120, 10115-10125.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 10115-10125
-
-
Kimmich, B.F.M.1
Somsook, E.2
Landis, C.R.3
-
57
-
-
33749176608
-
-
note
-
There are two conformational isomers with respect to the COOH moiety but we showed just one. Except for the COOH moieties, transition structures and energetics are essentially the same in the model reaction system.
-
-
-
-
58
-
-
0033615268
-
-
C. R. Landis, P. Hilfenhaus, S. Feldgus, J. Am. Chem. Soc. 1999, 121, 8741-8754.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 8741-8754
-
-
Landis, C.R.1
Hilfenhaus, P.2
Feldgus, S.3
-
59
-
-
0034671394
-
-
D. W. Price, M. G. B. Drew, K. K. M. Hii, J. M. Brown, Chem. Eur. J. 2000, 6, 4587-4596.
-
(2000)
Chem. Eur. J.
, vol.6
, pp. 4587-4596
-
-
Price, D.W.1
Drew, M.G.B.2
Hii, K.K.M.3
Brown, J.M.4
-
61
-
-
14944373786
-
-
(Eds.: N. Kaltsoyannis and J. E. McGrady), Springer, Heidelberg
-
b) G. Ujaque, F. Maseras in Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Eds.: N. Kaltsoyannis and J. E. McGrady), Springer, Heidelberg, 2004, pp. 117-150.
-
(2004)
Principles and Applications of Density Functional Theory in Inorganic Chemistry I
, pp. 117-150
-
-
Ujaque, G.1
Maseras, F.2
-
62
-
-
0000690393
-
-
a) R. Schmid, W. A. Hermann, G. Frenking, Organometallics 1997, 16, 701-708:
-
(1997)
Organometallics
, vol.16
, pp. 701-708
-
-
Schmid, R.1
Hermann, W.A.2
Frenking, G.3
-
65
-
-
0006255975
-
-
a) T. Matsubara, F. Maseras, N. Koga, K. Morokuma, J. Phys. Chem. 1996, 100, 2573-2580;
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2573-2580
-
-
Matsubara, T.1
Maseras, F.2
Koga, N.3
Morokuma, K.4
-
66
-
-
0342463581
-
-
b) D. G. Musaev, R. D. J. Froese, K. Morokuma, Organometallics 1998, 17, 1850-1860;
-
(1998)
Organometallics
, vol.17
, pp. 1850-1860
-
-
Musaev, D.G.1
Froese, R.D.J.2
Morokuma, K.3
-
67
-
-
0035858956
-
-
D. V. Khoroshun, D. G. Musaev, T. Vreven, K. Morokuma, Organometallics 2001, 20, 2007-2026;
-
(2001)
Organometallics
, vol.20
, pp. 2007-2026
-
-
Khoroshun, D.V.1
Musaev, D.G.2
Vreven, T.3
Morokuma, K.4
-
68
-
-
0033576987
-
-
G. Ujaque, F. Maseras, A. Liedós, J. Am. Chem. Soc. 1999, 121, 1317-1323;
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 1317-1323
-
-
Ujaque, G.1
Maseras, F.2
Liedós, A.3
-
69
-
-
0034812120
-
-
e) J. J. Carbo, F. Maseras, C. Bo, P. W. N. M. van Leeuwen, J. Am. Chem. Soc. 2001, 123, 7630-7637;
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 7630-7637
-
-
Carbo, J.J.1
Maseras, F.2
Bo, C.3
Van Leeuwen, P.W.N.M.4
-
70
-
-
0035858956
-
-
f) D. V. Khoroshun, D. G. Musaev, T. Vreven, K. Morokuma, Organometallics 2001, 20, 2007-2026;
-
(2001)
Organometallics
, vol.20
, pp. 2007-2026
-
-
Khoroshun, D.V.1
Musaev, D.G.2
Vreven, T.3
Morokuma, K.4
-
71
-
-
0037116512
-
-
g) M. Torrent, T. Vreven, D. G. Musaev, K. Morokuma, J. Am. Chem. Soc. 2002, 124, 192-193;
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 192-193
-
-
Torrent, M.1
Vreven, T.2
Musaev, D.G.3
Morokuma, K.4
-
72
-
-
1842638570
-
-
h) E. DauraOller, A. M. Segarra, J. M. Poblet, C. Claver, E. Fernández, C. Bo, J. Org. Chem. 2004, 69, 2669-2680:
-
(2004)
J. Org. Chem.
, vol.69
, pp. 2669-2680
-
-
Dauraoller, E.1
Segarra, A.M.2
Poblet, J.M.3
Claver, C.4
Fernández, E.5
Bo, C.6
-
74
-
-
14944377703
-
-
j) D. Balcells, F. Maseras, G. Ujaque, J. Am. Chem. Soc. 2005, 127, 3624-3634.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 3624-3634
-
-
Balcells, D.1
Maseras, F.2
Ujaque, G.3
-
75
-
-
31144441067
-
-
a) M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem. 1996, 100, 19357;
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19357
-
-
Svensson, M.1
Humbel, S.2
Froese, R.D.J.3
Matsubara, T.4
Sieber, S.5
Morokuma, K.6
-
76
-
-
0033515394
-
-
b) S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, M. J. Frisch, THEOCHEM 1999, 461-462, 1-21;
-
(1999)
THEOCHEM
, vol.461-462
, pp. 1-21
-
-
Dapprich, S.1
Komáromi, I.2
Byun, K.S.3
Morokuma, K.4
Frisch, M.J.5
-
78
-
-
0037473497
-
-
T. Vreven, K. Morokuma, Ö. Farkas, H. B. Schlegel, M. J. Frisch, J. Comput. Chem. 2003, 24, 760-769.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 760-769
-
-
Vreven, T.1
Morokuma, K.2
Farkas, Ö.3
Schlegel, H.B.4
Frisch, M.J.5
-
79
-
-
0004237053
-
-
Indiana University, Bloomington (USA)
-
N. L. Allinger, MM3(92), Indiana University, Bloomington (USA), 1992.
-
(1992)
MM3(92)
-
-
Allinger, N.L.1
-
80
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh (USA)
-
Gaussian 98 (Revision A.7): M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrevski, J. A. Montgomery, 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, A. 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. Foersman, J. Cioslowski, J. V. Ortiz, B. Stefanov, O. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, M. 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. G. Johnson, W. Chen. M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh (USA), 1998.
-
(1998)
Gaussian 98 (Revision A.7)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrevski, V.G.7
Montgomery, 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, A.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
Foersman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.36
Liu, O.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, M.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.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
84
-
-
43949164796
-
-
A. Höllwarth, M. Böhme, S. Dapprich, A. W. Ehlers, A. Gobbi, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 200, 237-240.
-
(1993)
Chem. Phys. Lett.
, vol.200
, pp. 237-240
-
-
Höllwarth, A.1
Böhme, M.2
Dapprich, S.3
Ehlers, A.W.4
Gobbi, A.5
Jonas, V.6
Köhler, K.F.7
Stegmann, R.8
Veldkamp, A.9
Frenking, G.10
-
85
-
-
0000090158
-
-
a) H. Hagelin, M. Svensson, B. Åkermark, P.-O. Norrby, Organometallics 1999, 18, 4574-4583;
-
(1999)
Organometallics
, vol.18
, pp. 4574-4583
-
-
Hagelin, H.1
Svensson, M.2
Åkermark, B.3
Norrby, P.-O.4
-
86
-
-
0000419724
-
-
b) H. Hagclin, B. Akermark, P.-O. Norrby, Organometallics 1999, 18, 2884-2895.
-
(1999)
Organometallics
, vol.18
, pp. 2884-2895
-
-
Hagclin, H.1
Akermark, B.2
Norrby, P.-O.3
-
87
-
-
0030520311
-
-
(Eds.: K. B. Lipkowitz, D. B. Boyd), VCH, New York
-
I. Petterson, T. Liljefors in Reviews in Computational Chemistry, Val. 9 (Eds.: K. B. Lipkowitz, D. B. Boyd), VCH, New York, 1996, pp. 167-189.
-
(1996)
Reviews in Computational Chemistry
, vol.9
, pp. 167-189
-
-
Petterson, I.1
Liljefors, T.2
-
88
-
-
84988101433
-
-
J. T. Sprague, J. C. Tai, Y. Yuh, N. L. Allinger, J. Comput. Chem. 1987, 5, 581-603.
-
(1987)
J. Comput. Chem.
, vol.5
, pp. 581-603
-
-
Sprague, J.T.1
Tai, J.C.2
Yuh, Y.3
Allinger, N.L.4
-
89
-
-
0042041206
-
-
A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, W. M. Skiff, J. Am. Chem. Soc. 1992, 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
92
-
-
0035928467
-
-
H. Heinrich, R. Giernoth, J. Bergon, J. M. Brown, Chem. Commun. 2001, 1296-1297.
-
(2001)
Chem. Commun.
, pp. 1296-1297
-
-
Heinrich, H.1
Giernoth, R.2
Bergon, J.3
Brown, J.M.4
-
93
-
-
33749168347
-
-
note
-
Details of partitions of MM3 energies into terms arc described elsewhere; see reference [3d].
-
-
-
-
94
-
-
0034596334
-
-
I. D. Gridnev, N. Higashi, K. Asakura, T. Imamoto, J. Am. Chem. Soc. 2000, 122, 7183-7194.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 7183-7194
-
-
Gridnev, I.D.1
Higashi, N.2
Asakura, K.3
Imamoto, T.4
-
97
-
-
33444478341
-
-
a) H.-J. Drexler, W. Baumann, T. Schmidt, S. Zhang, A. Sun, A. Spannenberg, C. Fischer, H. Buschmann, D. Heller, Angew. Chem. 2005, 117, 1208-1212;
-
(2005)
Angew. Chem.
, vol.117
, pp. 1208-1212
-
-
Drexler, H.-J.1
Baumann, W.2
Schmidt, T.3
Zhang, S.4
Sun, A.5
Spannenberg, A.6
Fischer, C.7
Buschmann, H.8
Heller, D.9
-
98
-
-
15444368655
-
-
Angew. Chem. Int. Ed. 2005, 44, 1184-1188;
-
(2005)
Angew. Chem. Int. Ed.
, vol.44
, pp. 1184-1188
-
-
-
99
-
-
0037467414
-
-
b) D. A. Evans, F. E. Michael, J. S. Tedrow, K. R. Campos, J. Am. Chem. Soc. 2003, 125, 3534-3543;
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 3534-3543
-
-
Evans, D.A.1
Michael, F.E.2
Tedrow, J.S.3
Campos, K.R.4
-
100
-
-
22944445223
-
-
M. T. Reetz, A. Meiswinkel, G. Mehler, K. Amgermund, M. Graf, W. Thiel, R. Mynott, D. G. Blackmond, J. Am. Chem. Soc. 2005, 127, 10305-10313.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 10305-10313
-
-
Reetz, M.T.1
Meiswinkel, A.2
Mehler, G.3
Amgermund, K.4
Graf, M.5
Thiel, W.6
Mynott, R.7
Blackmond, D.G.8
-
101
-
-
33746382178
-
-
see also reference [44 d]
-
III dihydride complexes cannot be located by IMOMM methods and led to the dissociation between rhodium and olefin. This is because we could treat only the steric effects and not the electronic effects of substituents in the real system at the level of the method, and because a microiteration protocol was used on the current version of the IMOMM program. A more appropriate method would be an optimization with the full gradient and Hessian matrix as adopted in a recent implementation of the ONIOM method; see: T. Vreven, M. J. Frisch, K. N. Kudin, H. B. Schlegel, K. Morokuma, Mol. Phys. 2006, 104, 701-714: see also reference [44 d].
-
(2006)
Mol. Phys.
, vol.104
, pp. 701-714
-
-
Vreven, T.1
Frisch, M.J.2
Kudin, K.N.3
Schlegel, H.B.4
Morokuma, K.5
|