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Quantitative agreement between experimentally determined M–C bond dissociation energies (BDE) and DFT predictions (M06-2X/TZ//TPSSTPSS/DZ) can be reached by choosing the correct anchor for experimentally derived BDE. For the example of the archetypical metallocene catalyst Cp2TiCl2, it is shown that titanium–carbon bonds are very weak under polymerization conditions and fluctuate; steric strain is...
Reactions between benzene and the zeolite HZSM-5, carried out at low pressure and room temperature, revealed that controlled addition of sub-stoichiometric amounts of water increases the rate of isotopic 1H/2H exchange between benzene-d6 and the surface acid site by almost an order of magnitude relative to the control case in which no water is added. Single-ring aromatics like benzene have been identified...
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