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33749352942
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note
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2) with SHELXTL (ver. 6.12) and SHELXL-97
-
-
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34
-
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33749332004
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-
note
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3CN at 353 K). After 12 h, that is, more than one order of magnitude longer than necessary for 100 % conversion, we did find about 60% of the Friedel-Crafts product. However, this reaction is much too slow to be relevant.
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44
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33749333682
-
-
note
-
DFT calculations were performed with the Gaussian 98 software package using the mPW1PW91 hybrid functional. The basis set that was used included a standard SDD which was augmented with an f-polarization function for Ru and 4-31G(d) for the other atoms. The atomic charges resulted from a natural population analysis (NPA). Computational details and the corresponding list of references are given as Supporting Information.
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45
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50
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33749325053
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-
note
-
The radii from the X-ray data for the cations in 3, 4, and 5 are 4.6, 4.8, and 4.5 Å, respectively.
-
-
-
-
51
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33749362552
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note
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In a typical catalytic experiment the concentration of the catalyst precursor is 4.2 mM. The PGSE diffusion studies were performed at 2 mM, so that, in the catalytic solution, even more aggregation is expected.
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