Articles with "synthetic computational" as a keyword



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Synthetic and computational studies on CuI/ligand pair promoted activation of C(Aryl)-Cl bond in C–N coupling reactions

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Published in 2020 at "Heliyon"

DOI: 10.1016/j.heliyon.2020.e03233

Abstract: Cu/ligand-mediated coupling reactions have been widely investigated in the recent past. However, activation of cheaper aryl chlorides is still a great limitation of these reactions. During the course of present investigations efforts have been made… read more here.

Keywords: coupling reactions; ligand pair; activation; cui ligand ... See more keywords

Hybrid Synthetic and Computational Study of an Optimized, Solvent-Free Approach to Curcuminoids

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Published in 2022 at "ACS Omega"

DOI: 10.1021/acsomega.1c07006

Abstract: A green and optimized protocol has been developed for the preparation of symmetric 1,7-bis(aryl)-1,6-heptadiene-3,5-diones and asymmetric 2-aryl-6-arylidenecyclohexanones with modified substrate scope and good functional group tolerance. Syntheses proceed smoothly under solvent-free conditions, providing moderate to… read more here.

Keywords: computational study; solvent free; study optimized; synthetic computational ... See more keywords
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Synthetic and computational assessment of a chiral metal–organic framework catalyst for predictive asymmetric transformation†

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Published in 2020 at "Chemical Science"

DOI: 10.1039/d0sc03364b

Abstract: Understanding and controlling molecular recognition mechanisms at a chiral solid interface is a continuously addressed challenge in heterogeneous catalysis. Here, the molecular recognition of a chiral peptide-functionalized metal–organic framework (MOF) catalyst towards a pro-chiral substrate… read more here.

Keywords: synthetic computational; catalyst; metal organic; organic framework ... See more keywords