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Marks, T. J., Ed.; ACS Symposium Series 428: American Chemical Society, Washington, DC
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85034561901
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note
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The NRT analysis on the complexes consisted of the following steps: First five trial structures were produced, each possessing a Si-Ru double bond, two Ru-P single bonds, and a free cyclopentadienyl fragment, differing only in the position of the double bonds in the Cp fragment. NRTMEM was increased to 50 (to allow more trial structures at the expense of the secondaries), NRTTHR was increased to 5 due to the strongly delocalized nature of the system, and NRTLST was set to 2, meaning to print all resonance structures with a weight of 2% or greater. Those structures were then used as the input to the calculation, and the process was repeated until the output structures were the same as the input structures.
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111
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85034529485
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note
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It should be noted that the NRT method considers each possible arrangement of the bonding manifold in the Cp-M moiety to be an individual resonance structure, leading to many 5-fold degenerate configurations. Hence the large number of low-weight configurations in this study.
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115
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0000442620
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The NBO 4.0 manual clearly states that they are output simply because they are virtually free computationally, and often seen in the literature, but should not necessarily be trusted or believed. See ref 35 for further details, and Fenske, R. Pure Appl. Chem. 1988, 60, 1153, for further discussion of the hazards of the various population-based analysis methods.
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Fenske, R.1
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116
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119
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85034542175
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note
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An isosurface is a continuous surface or envelope formed by connecting all points of a constant value.
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120
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0002301283
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(a) Brookhart, M.; Tucker, J. R.; Husk, G. R. J. Am. Chem. Soc. 1983, 105, 258.
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Berry, A. D.; Corey, E. R.; Hagen, A. P.; MacDiarmid, A. G.; Salfeld, F. E.; Wayland, B. B. J. Am. Chem. Soc. 1970, 92, 1940.
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Wayland, B.B.6
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125
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note
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As was noted earlier, there is a tendency for NRT to fall into local minima, and it has not been often applied to transition metal systems. Therefore these results should be viewed cautiously and considered to be of a qualitative nature.
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126
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0010927890
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Woo, L. K.; Smith, D. R.; Young, V. G., Jr. Organometallics 1991, 10, 3977.
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Woo, L.K.1
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127
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Unpublished results
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Arnold, F. P. Unpublished results.
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Arnold, F.P.1
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