An article Mechanistic insights into the non-bifunctional hydrogenation of esters by Co(ii) pincer complexes: a DFT study WOS:000493493400034 published article about HOMOGENEOUS CATALYTIC-HYDROGENATION; ELECTROCATALYTIC CO2 REDUCTION; SELECTIVE HYDROGENATION; TRANSFORMATIONS; THERMOCHEMISTRY; MANGANESE; ENERGIES; ALCOHOLS; CYCLES in [Chowdhury, Animesh; Biswas, Santu; Pramanik, Anup; Sarkar, Pranab] Visva Bharati Univ, Dept Chem, Santini Ketan 731235, W Bengal, India in 2019.0, Cited 54.0. The Name is Benzyl Alcohol. Through research, I have a further understanding and discovery of 100-51-6. Computed Properties of C7H8O
A recent experiment has revealed that additive free ester hydrogenation by Co-pincer complexes might follow an unusual non-bifunctional mechanism, however, the detailed mechanistic pathway is missing. It has been predicted that several intermediates and transition states are involved, having their essential role in the catalytic performances. Detailed theoretical studies are therefore essential in this regard for achieving more efficient ester hydrogenation catalysts. On the basis of first principles calculations, performed over Co(PNP)/(PNN) complexes, we present here the energetics and mechanistic details, showing the distinct orientations of different possible intermediates and transition states, and find the minimum energy pathway for the conversion of esters to alcohols. In the way, we find that some intermediates must undergo structural distortion for achieving the lowest potential energy barrier which must have a severe impact on the catalytic turnover frequency.
Computed Properties of C7H8O. About Benzyl Alcohol, If you have any questions, you can contact Chowdhury, A; Biswas, S; Pramanik, A; Sarkar, P or concate me.
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,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles