Results 41 to 50 of about 3,648 (206)
Angewandte Chemie, EarlyView.Der bimetallische M14‐Cluster [Co3Ga2]H(μ2‐GaTMP)9 wurde durch einen ko‐reduktiven Ansatz erzielt. Dieser Ansatz nutzt Mg und H2, um den Ga‐TMP‐Liganden selektiv zu entschützen und das TMP abzufangen, was zur Bildung eines gemischtmetallischen Co/Ga Clusterkerns führt, was diesen zu einem strukturellen Vertreter eines vergleichbaren Gegenstücks der ...
Fabrizio E. Napoli +6 more
wiley +1 more source
ChemistryOpen, 2021 The intrinsic dynamic and static nature mc center‐ne electron interactions of the σ‐type σ(mcc‐nee) were elucidated for the Se‐Se interactions in dicationic oligomers of Se(CH2CH2CH2)2Se (1 (Se, Se)) [n2+ (Se, Se): n=1–8], especially for mc≥6, where n2+ (
Dr. Satoko Hayashi +3 more
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Angewandte Chemie International Edition, EarlyView.The bimetallic M14 cluster [Co3Ga2]H(μ2‐GaTMP)9 was achieved by a co‐reductive approach utilizing Mg and H2 to selectively deprotect and capture the Ga‐TMP metallo‐ligands, forming a Co/Ga alloyed cluster kernel, making it a structural representative of a related solid‐state counterpart.
Fabrizio E. Napoli +6 more
wiley +1 more source
Heliyon, 2020 In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach.
Akhilesh Kumar Shukla +2 more
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Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018 Within a «quantum theory of atoms in molecules» (QTAIM) the equilibrium geometry and the electron structure of fluoro-substituted molecules (CH3)2−CH−CH(3-n)Fn and (CH3)3−C−CH(3-n)Fn, where 1 ≤ n ≤ 3, were studied.
A.V. Kotomkin +3 more
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Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
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Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study
Advanced Physics Research, EarlyView.P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali +3 more
wiley +1 more source
Establishing Indium in Frustrated Lewis Pair Chemistry: From Synthesis to Catalytic Applications
ChemistryEurope, EarlyView.Not that hard: The effects of chemical hardness of the soft FLP tBu2InCH2PtBu2 and its pyridine‐adduct tBu2In(py)CH2PtBu2 were examined in adduct formation reactions toward H2, CO2, and CS2. The frustrated Lewis pair shows catalytic activity in the reduction of CO2 with pinacolborane.
Daniel N. Heuer +6 more
wiley +1 more source
Heliyon, 2020 The presence of internal rotation in sigma bonds is essential for conformational analysis of organic molecules and its understanding is of great relevance in chemistry, as well as in several other areas.
Daniel Rodrigues Lima +4 more
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Fluorination Effects in XPhos Gold(I) Fluorothiolates
Inorganics, 2021 Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of tools ...
Guillermo Moreno-Alcántar +6 more
doaj +1 more source