Push-pull electronic effects in surface active sites enhance electrocatalytic oxygen evolution on transition metal oxides.
Sign Up to like & getrecommendations! Published in 2021 at "ChemSusChem"
DOI: 10.1002/cssc.202002782
Abstract: Sustainable electrocatalysis of the oxygen evolution reaction (OER) constitutes a major challenge for the realization of green fuels. To avoid using critical raw materials multimetallic oxides based on Ni and Fe have been proposed in… read more here.
Keywords: active sites; oxygen; oxygen evolution; effects surface ... See more keywords
Balancing Steric and Electronic Effects in Carbonyl–Phosphine Molybdacarboranes
Sign Up to like & getrecommendations! Published in 2017 at "European Journal of Inorganic Chemistry"
DOI: 10.1002/ejic.201700492
Abstract: Analysis of the literature structures [(CO)(PPh3)2MC2B9H11] and [(CO)2(PPh3)MC2B9H11] suggests that in [L3MC2B9H11] metallacarboranes the trans influence of CO is greater than that of PPh3. Extending this study to the [L4MC2B9H11] system the new molybdacarboranes [3,3,3-(CO)3-3-PPh3-3,1,2-closo-MoC2B9H11]… read more here.
Keywords: pph3; steric electronic; pph3 closo; trans cage ... See more keywords
Steric and Electronic Effects in Gold N‐Heterocyclic Carbene Complexes Revealed by Computational Analysis
Sign Up to like & getrecommendations! Published in 2019 at "ChemistryOpen"
DOI: 10.1002/open.201900076
Abstract: Abstract A computational analysis of a series of cationic and neutral gold imidazolylidene and benzimidizolylidene complexes is reported. The Bond Dissociation Energies of the various ligands in the complexes calculated at the PBE0‐D3/def2‐TZVP level of… read more here.
Keywords: effects gold; steric electronic; analysis; computational analysis ... See more keywords
Probing the Geometric and Electronic Effects of Aluminum–Magnesium Clusters on Reactivity Toward Oxygen
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cluster Science"
DOI: 10.1007/s10876-020-01803-w
Abstract: In this work, we perform detailed density functional theory (DFT) calculations to systematically study the composition-dependent structural, thermodynamic and electronic properties of Mg–Al alloy clusters with 55 atoms. It is found that the Al-rich clusters,… read more here.
Keywords: oxygen; adsorption; probing geometric; effects aluminum ... See more keywords
Rational design of FLP catalysts for reversible H 2 activation: A DFT study of the geometric and electronic effects
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Chemical Letters"
DOI: 10.1016/j.cclet.2018.02.007
Abstract: Abstract Frustrated Lewis pairs (FLPs) emerge as a new type of bifunctional metal-free catalysts for reversible H2 activation, which is important for the storage and liberation of H2 or further controllable utilizing chemical fuels via… read more here.
Keywords: reversible activation; rational design; dft study; activation ... See more keywords
A computational study of the interplay of steric and electronic effects in the stabilization of 1,3-(diamino)oxyallyls
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.02.029
Abstract: Abstract Ring opening of cyclopropanones affords non-Kekule oxyallyls, which are usually fleeting intermediates. However, recent experimental results showed that amino-substituted versions can be stable enough to be characterized in solution by NMR spectroscopy. Herein, the… read more here.
Keywords: steric electronic; stabilization; study interplay; computational study ... See more keywords
Geometric and Electronic Effects Contributing to N2 Dissociation Barriers on a Range of Active Sites on Ru Nanoparticles
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b09563
Abstract: Density functional theory calculations have been used to calculate activation barriers for N2 dissociation on a range of possible active sites on ruthenium nanoparticles, including step, edge and planar sites. Variations in activation barriers are… read more here.
Keywords: active sites; effects contributing; geometric electronic; contributing dissociation ... See more keywords
Interplay of Steric and Electronic Effects on the Bonding Components in Aromatic Ring Agostic Interactions
Sign Up to like & getrecommendations! Published in 2017 at "Organometallics"
DOI: 10.1021/acs.organomet.7b00656
Abstract: Density functional theory (DFT) calculations on the effect of steric size adjacent to an agostic interaction in ligand assisted Pd–C bond formation involving aromatic rings gives insight into why the synthetic reaction can fail as… read more here.
Keywords: steric electronic; effects bonding; donation; aromatic ring ... See more keywords
Electronic Effects on Room-Temperature, Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b10139
Abstract: This Perspective discusses a story of one molecule (methane), a few metal-oxide cationic clusters (MOCCs), dopants, metal-carbide cations, oriented-electric fields (OEFs), and a dizzying mechanistic landscape of methane activation! One mechanism is hydrogen atom transfer… read more here.
Keywords: bond; room temperature; methane; metal ... See more keywords
Electronic effects of the Bernal stacking of graphite on self-assembled aromatic adsorbates.
Sign Up to like & getrecommendations! Published in 2018 at "Chemical communications"
DOI: 10.1039/c8cc05806g
Abstract: We compare by Scanning Tunneling Microscopy (STM) self-organized honeycomb monolayers of aromatic molecules formed either on graphite or on graphene. A differential contrast between the adsorption sites observed exclusively on graphite evidences the electronic effects… read more here.
Keywords: graphite self; stacking graphite; self assembled; bernal stacking ... See more keywords
Dissecting conjugation and electronic effects on the linear and non-linear optical properties of rhenium(i) carbonyl complexes
Sign Up to like & getrecommendations! Published in 2022 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d2cp03844g
Abstract: Herein, we report a theoretical and experimental analysis of the conjugation and electronic effects on the one-photon (1PA) and two-photon absorption (2PA) properties of a series of Re(i) carbonyl complexes with terpyridine-based ligands. An excellent… read more here.
Keywords: electronic effects; non linear; conjugation electronic; photon ... See more keywords