Electric Literature of 94-44-0, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 94-44-0, Name is Benzyl nicotinate, SMILES is O=C(OCC1=CC=CC=C1)C2=CN=CC=C2, belongs to pyridine-derivatives compound. In a article, author is Eliad Benitez-Medina, G., introduce new discover of the category.
Hybrid material by anchoring a ruthenium(ii) imine complex to SiO2: preparation, characterization and DFT studies
Ruthenium-silica hybrid material (RuCl2(PR3)(2)-2-PyCH-AMPTSi/SiO2) was prepared and characterized by various spectroscopic techniques. A deconvolution procedure was applied to the spectroscopic data to deconstruct the overlapped bands. A density functional theoretical approach was applied to get insights into the electronic structure of the ruthenium coordination site and the functional RI-PBE-D3/Def2TZVP basis set was used for the optimization. Relativistic effects were considered using the zero-order regular approximation (ZORA). The anchoring process, evinced for each step of the synthesis of the hybrid material, was tracked by FT-IR analyses. The transitions observed in the FT-IR spectra were verified by DFT analyses, which agree with the experimental data. In the DRS-UV-Vis spectra, three main bands were detected by the deconvolution procedure that correspond to the charge transfer transitions, with the main contributions from ruthenium-chlorine and imine-pyridine fragments. TD-DFT results reveal that ruthenium-chlorine antibonding orbitals act as main charge donors, while pyridine-imine is the main charge acceptor.
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Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem