One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 147-85-3, Name is H-Pro-OH, formurla is C5H9NO2. In a document, author is Ghosh, Avik, introducing its new discovery. Application In Synthesis of H-Pro-OH.
Ru-Catalyzed Cross Dehydrogenative Coupling Leading to Si-O and Si-S Bond Formations and Also Stimulating an Alternative Scope for Hydrogenation of C=O, C=N and N=N Bonds
Reaction pathways involved in catalytic Cross Dehydrogenative Coupling (CDC) reactions leading to formation of Si-O and Si-S bonds have been formulated and explored theoretically using Density Functional Theory (DFT). The advantage of the weak Si-H bond has been exploited to carry out coupling with water, alcohol and thiol, along with H-2 release. Ru complex, [K(dme)(2)][Ru(H)(trop(2)dad)] when reacts with water generates a neutral complex, [Ru(trop(2)dad)]. This neutral complex has been employed to act as a catalyst in CDC reactions. It has also been found that the complex, [Ru(H-2)(trop(2)dad)] formed within the catalytic cycle may also be used for hydrogenation of C=O, C=N and N=N bonds. The optimized geometries of all the complexes and transition states have been obtained using wB97xd functional in conjunction with 6-31++G(d,p) basis set. The whole assisting phenomena in solvent medium has been investigated through the implementation of conductor-like screening solvation model (COSMO) considering tetrahydrofuran as the bulk solvent medium. The Turnover frequency (TOF) has been calculated by Energetic Span Model. The theoretical investigation extends the role of the ruthenium catalyst to the regime of ‘element to element’ bond formation, along with H-2 release, which may be significant in the field of energy storage, and also triggers an alternative possibility of hydrogenation of carbonyls, imines and diazo compounds.
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Reference:
Metal catalyst and ligand design,
,Ligand Template Strategies for Catalyst Encapsulation – NCBI