To develop metal-organic frameworks (MOFs) based fluorescence probe for efficient detection and discrimination of polluting ions in groundwater is vital for environment protection and human health. In this paper, we...
A bifunctional catalyst assembled by dual species manipulation presents high efficiency in Suzuki coupling-asymmetric transfer hydrogenation tandem reactions.
An ab initio and direct dynamic study of the reactions of CHO + CHOH and CHO + CHOH has been carried out over the temperature range of 300-1500 K. All stationary points were calculated at the MP2/aug-cc-pVTZ level of theory for CHO + CHOH or at the M06-2X/MG3S level of theory for CHO + CHOH and identified for the local minimum. The energetic parameters were refined at the QCISD(T)/cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory. For the reaction of CHOO + CHOH, two hydrogen abstraction channels producing CHOOH + CHOH (R1) and CHOOH + CHO (R2) were confirmed. These two channels consist of the same reversible first step involving the formation of a prereactive complex in the entrance channel. The rate constants of these two channels have been calculated by canonical transition station theory (TST) and canonical variational transition station theory (VTST) with Eckart tunneling correction and compared with the available literature data. The positive temperature dependence of the rate constants was observed. The tunneling effect is important at low temperature and decreases with an increase of the temperature. The contribution of R1 to the total rate constant is dominant, with branching ratios of 0.93 at 500 K and 0.67 at 1000 K, although the branching ratio for R2 increases dramatically with the increase of the temperature from 500 K. For the reaction of CHOO + CHOH, eight channels were explored on the lowest singlet and triplet surfaces, and an excited intermediate was found to be formed on the singlet surface. A channel proceeding through the formation of an excited intermediate followed by its impulsive dissociation was confirmed as the dominant channels with a branching ratio more than 0.99 in the temperature range of 300-1500 K, where products of CHO and OCHOH were given. The rate constant of the dominant channel calculated by multichannel RRKM-VTST is comparable with the available literature data.
Super-hydrophobic and mesostructured silica-supported molecular catalysts were developed and their applications in enantioselective organic transformation were investigated.
A magnetically recyclable bifunctional catalyst enables synergistic Suzuki cross-coupling/asymmetric transfer hydrogenation and successive reduction/asymmetric transfer hydrogenation reactions for the preparation of chiral aromatic alcohols.
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