Modulating the Coordination Environment of Cu-Embedded Mo ( = S, Se, and Te) Monolayers for Electrocatalytic Reduction of CO to CH: Unveiling the Origin of Catalytic Activity.

The electrochemical CO reduction reaction (CORR) is a promising approach to alleviating global warming and emerging energy crises. Yet, the CORR efficiency is impeded by the need for electrocatalysts with good selectivity and efficiency. Recently, single-atom catalysts (SACs) have attracted much attention in electrocatalysis and are more efficient than traditional metal-based catalysts.

Highly-selective Electrocatalytic Reduction of NO to NH using Cu Embedded WS Monolayer as Single-atom Catalyst: A DFT Study.

Electrocatalytic nitric oxide reduction reaction (NORR) is a promising method for generating NH and eliminating harmful NO pollutants. However, developing a NORR catalyst for NH synthesis with low cost and high efficiency is still challenging. We here report a series of single-atom catalysts (SACs), designed by embedding nine different transition metals from Sc to Cu in S-vacant WS monolayer (TM@WS), and investigate the electrocatalytic performance for NORR process using the dispersion-corrected density functional theory (DFT) calculations.

Dynamical and Mechanical Insights into the Li( S)+ HCl( ) Reaction: A Detailed Quantum Wavepacket Study.

Quantum wave packet dynamics of the Li( S)+HCl( ) reaction in its electronic ground state is studied. The initial state-selected and energy-resolved dynamical attributes such as reaction probability, integral cross section, and thermal rate constant for the Cl-abstraction and H-abstraction pathways are reported. All partial wave contributions of J up to 120 were found to be necessary for the title reaction up to the collision energy of ∼1.

Glucosamine-6-phosphate synthase inhibiting C3-β-cholesterol tethered spiro heterocyclic conjugates: Synthesis and their insight of DFT and docking study.

A series of novel covalent cholesterol-spiro pyrrolidine/pyrrolizidine heterocyclic hybrids possessing biologically active oxindole, indanedione, and acenaphthylene-1-one have been synthesized by the reaction of C3-β-cholesteroalacrylate with heterocyclic di- and tri-ketones. All the sixteen compounds were obtained as a single isomer in good yield through a stereo- and regio- selective 1,3-dipolar cycloaddition methodology. Stereochemistry of the spiranic cycloadducts has been established by spectroscopic analysis and the regioselectivity outcome of the spiro adducts has been accomplished by DFT calculations at B3LYP/6-31G (d,p) level study.

A chiral bicyclic skeleton-tethered bipyridine-Zn(OTf) complex as a Lewis acid: enantioselective Friedel-Crafts alkylation of indoles with nitroalkenes.

A conformationally rigid chiral bicyclic skeleton tethered bipyridine-Zn(OTf)2 complex facilitated the enantioselective Friedel-Crafts alkylation of indoles with trans-β-nitroarylalkenes in an enantioselective manner at elevated temperature. Indoles reacted smoothly with β-nitroarylalkenes to generate the corresponding 3-(2-nitroalkyl)indoles in good to excellent yields (up to 94%) with moderate to excellent enantioselectivities (up to 91%). The stereochemical outcome of the product from indole and trans-β-nitrostyrene in the presence of the CRCB tethered bipyridine-Zn(OTf)2 complex and the DFT calculation of the CRCB tethered bipyridine-Zn:trans-β-nitrostyrene complex support the si-face attack of indole on trans-β-nitrostyrene.

Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. II. Application to nonpolar solvation.

The mixed quantum-classical formulation derived in our companion paper [D. Bousquet, K. H.