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0347826664
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2], see J. U. Notheis, R. H. Heyn, K. G. Caulton, Inorg. Chim. Acta 1995, 229, 187.
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7
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0346566441
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note
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1H NMR spectrum at -64 °C five phenyl-proton chemical shifts are recorded, indicating the slower rotation of the phenyl ring at this temperature.
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8
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0347826665
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note
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1; R(F) = 0.0618 for 3443 reflections with F > 3σ(F). Crystallographic data (excluding structure factors) for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-100415. Copies of the data can be obtained free of charge on application to The Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: Int. code + (1223) 336-033; e-mail: deposit@chemcrys.cam.ac.uk).
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9
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0040499500
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Braga, D.1
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Desiraju, G.R.4
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10
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0004133516
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Revision D. I., Gaussian, Inc., Pittsburgh, PA, USA
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3. Optimization of the geometry was carried out at the B3LYP level. Gaussian 94, Revision D. I.: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. W. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Reploge, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Dfrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, USA 1995.
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Gaussian 94
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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.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.W.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
Reploge, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Dfrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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11
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33847801835
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4 structure might be expected; see, however, M. Elian, R. Hoffmann, Inorg. Chem. 1975, 14, 1058.
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Elian, M.1
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14
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0000128091
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Wright, L.J.5
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