Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b00774
Abstract: Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a path-integral formalism in combination with free-energy perturbation and umbrella sampling… read more here.
Keywords: hydrogen; abstraction ethanol; microsolvation; ethanol atomic ... See more keywords
Diels-Alder Reactions in Water are Determined by Microsolvation.
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DOI: 10.1021/acs.nanolett.9b04369
Abstract: Nanoconfined aqueous environments and the recent advent of accelerated chemistry in microdroplets are increasingly being investigated for catalysis. The mechanisms underlying the enhanced reactivity in alternate solvent environments, and whether the enhanced reactivity due to… read more here.
Keywords: diels alder; reactions water; water; microsolvation ... See more keywords
Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b13123
Abstract: Photosystem II (PSII) of oxygenic photosynthesis captures sunlight to drive the catalytic oxidation of water and the reduction of plastoquinone. Among the several redox-active cofactors that participate in intricate electron transfer pathways there are two… read more here.
Keywords: oxidation; proton; microsolvation; spectroscopy ... See more keywords
Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6]12- Metallocage.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b04909
Abstract: The host effect of the supramolecular [Ga4L6]12- tetrahedral metallocage on reductive elimination of substrate by encapsulated Au(III) complexes is investigated by means of computational methods. The behavior of the reactants in solution and within the… read more here.
Keywords: energy; microsolvation; solution; metallocage ... See more keywords
Elastic electron scattering with formamide-(H2O) n complexes (n = 1, 2): Influence of microsolvation on the π * and σ * resonances
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Physics B"
DOI: 10.1088/1674-1056/abf7a8
Abstract: We report elastic cross sections for low-energy electron scattering with formamide-(H2O) n complexes (n = 1, 2) in the energy region of 0.01–8 eV. The scattering calculations are performed using the R-matrix method in the… read more here.
Keywords: h2o complexes; electron scattering; microsolvation; formamide h2o ... See more keywords