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Bönnemann, H.1
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Wilke, G.6
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14
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-
0037605802
-
-
note
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s-a solution, but that satisfactory refinement was not possible due to "decomposition of the sample in the X-ray beam".
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-
-
-
15
-
-
0037943884
-
-
note
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3 crystals in addition to samples cocrystalized with triphenylphosphine oxide. All of the data refinements pursued thus far have been handicapped by severe disorder of the allyl framework.
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-
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17
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33845556798
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Berry, M.; Garner, C. D.; Hillier, I. H.; MacDowell, A. A. Inorg. Chem. 1980, 20, 1962.
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Berry, M.1
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Macdowell, A.A.4
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0004978084
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Academic Press; New York
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Sandstrom, J. Dynamic NMR; Academic Press; New York, 1982
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Dynamic NMR
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Sandstrom, J.1
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23
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0004133516
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Revision A7; Gaussian, Inc.: Pittsburgh, PA
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M., Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, T.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLaham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen., W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A7; Gaussian, Inc.: Pittsburgh, PA, 1998.
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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 J.A., Jr.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, T.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Allaham, 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..
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25
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0000442205
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Pietsch, M. A.; Russo, T. V.; Murphy, R. B.; Martin, R. L.; Rappe, A. K. Organomelallics 1998, 17, 2716.
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Organomelallics
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Pietsch, M.A.1
Russo, T.V.2
Murphy, R.B.3
Martin, R.L.4
Rappe, A.K.5
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26
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0003554835
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1999 02 5
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Baerends, E. J.; Berces, A.; Bo, C.; Boerringter, P. M.; Cavallo, L.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J.; Groeneveld, J. A.; Gritsenko, O. V.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; Osinga, V. P.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijiders, J. G.; Sola, M.; Swerhone, D.; te Velde, G.; Vernooijis, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. ADF Program System Release 1999; 1999.02 5.
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ADF Program System Release 1999
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Baerends, E.J.1
Berces, A.2
Bo, C.3
Boerringter, P.M.4
Cavallo, L.5
Deng, L.6
Dickson, R.M.7
Ellis, D.E.8
Fan, L.9
Fischer, T.H.10
Fonseca Guerra, C.11
Van Gisbergen, S.J.12
Groeneveld, J.A.13
Gritsenko, O.V.14
Harris, F.E.15
Van Den Hoek, P.16
Jacobsen, H.17
Van Kessel, G.18
Kootstra, F.19
Van Lenthe, E.20
Osinga, V.P.21
Philipsen, P.H.T.22
Post, D.23
Pye, C.C.24
Ravenek, W.25
Ros, P.26
Schipper, P.R.T.27
Schreckenbach, G.28
Snijiders, J.G.29
Sola, M.30
Swerhone, D.31
Te Velde, G.32
Vernooijis, P.33
Versluis, L.34
Visser, O.35
Van Wezenbeek, E.36
Wiesenekker, G.37
Wolff, S.K.38
Woo, T.K.39
Ziegler, T.40
more..
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27
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0000216001
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Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
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Can. J. Phys.
, vol.58
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-
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Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
31
-
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0037943886
-
-
s-b for the Ir (Rh) complexes
-
s-b for the Ir (Rh) complexes.
-
-
-
-
32
-
-
0038281134
-
-
note
-
2 coordination with the metal. Each allyl is characterized by a trio of distances (2.22, 2.20, 2.29 A) reflecting the methylene, methine, and methylene metal-carbon distances, respectively.
-
-
-
-
33
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33947084978
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-
For an excellent discussion of σ-π interconversions in allyl complexes, see: Krieger, J. K.; Deutch, J. M.; Whitesides, G. M. Inorg. Chem. 1978, 12, 1535.
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(1978)
Inorg. Chem.
, vol.12
, pp. 1535
-
-
Krieger, J.K.1
Deutch, J.M.2
Whitesides, G.M.3
-
34
-
-
0037605803
-
-
2" M-C bond distances are 2.12, 2.16, and 2.25 Å, while those of the Rh analogue are 2.12, 2.18, and 2.30 Å
-
2" M-C bond distances are 2.12, 2.16, and 2.25 Å, while those of the Rh analogue are 2.12, 2.18, and 2.30 Å.
-
-
-
-
36
-
-
0038281135
-
-
3. Fifteen separate signals are observed; however, many of them overlap, making line shape analysis difficult
-
3. Fifteen separate signals are observed; however, many of them overlap, making line shape analysis difficult.
-
-
-
-
38
-
-
0038281136
-
-
2(2-Me-allyl)
-
2(2-Me-allyl).
-
-
-
-
39
-
-
0038281137
-
-
note
-
1 symmetry enantiomers. While we do agree that this would be an issue if we were concerned with equilibrium rate constant s between chiral and nonchiral species, we feel that this makes no difference to the activation energy/enthalpy, as these are temperature derivatives of the rate constant and any temperature-independent statistical factor would not contribute.
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