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(d) P. Laackmann, R. Deschenaux, W. Friedrichsen, XIVth
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August 1997, Book Abstr. L 15.
[33] For both 6 and 7 there are at least two configurational isomers.
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between the aryl group and the corresponding cyclopentadienyl
is 41.5°, although the barrier of rotation is small.
[26] These calculations have been performed with the program sys-
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[27] TITAN 1.0.5, Schroedinger, Inc., Portland, OR 2000.
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Section 3) PM3/tm calculations of certain organic transition
metal complexes (e.g. ferrocene and derivatives thereof) yield
geometric data which are in good agreement with experimental
observations and can serve as starting point for further
investigations.
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[31] l (arꢀcp) (4)=41.5° (23.3°); l (arꢀcp) (5)=56.3° (43.7°); l
(arꢀcp) (6)=46.3° (−15.2°, 18.8°); l (arꢀcp) (7)=48.6, 67.8°
(44.0, 39.5°) (PM3 results; values in parentheses: B3LYP/
LACVP* [27,33]).
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University Science Books, Mill Valley, CA, 1987.
[40] In contrast to these results PM3/tm calculations for s complexes
of ferrocene ([FcꢀH]+) reveal wrong geometries.
[41] These calculations have been performed with the program sys-
tem GAUSSIAN98 for Windows: 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. Mal-