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  1. No Access

    Article

    Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects

    The combined use of transition metal-catalyzed C–H activation with aryne annulation reactions has emerged as an important strategy in organic synthesis. In this study, the mechanisms of the palladium(II)-catal...

    Erick H. S. Alves, Daniel A. S. Oliveira… in Journal of Molecular Modeling (2024)

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    Article

    Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach

    The reaction mechanisms of carbon dioxide and cyclohexene oxide copolymerization catalyzed by four different zinc(II)-magnesium(II) (labeled as M1-M2) catalysts were computationally studied using density funct...

    Lucas W. de Lima, Sara Figueirêdo de Alcântara Morais… in Journal of Molecular Modeling (2022)

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    Article

    Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations

    A quantum-chemical study based on the Kohn–Sham density functional theory (DFT) has been performed in order to investigate the asymmetric Heck–Matsuda (HM) reactions involving a chiral N,N ligand pyrimidine-oxazo...

    Vitor H. Menezes da Silva, Caio C. Oliveira… in Theoretical Chemistry Accounts (2020)

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    Article

    Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated \(\hbox {CO}_2\) to CO conversion

    The transformation of \(\hbox {CO}_2\) CO 2 ...

    Ana Paula de Lima Batista… in Theoretical Chemistry Accounts (2020)

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    Article

    DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction

    A new bimolecular pathway for a model aza-MBH reaction is presented and then explored in more details by DFT/M06-2X calculations. For this bimolecular pathway, explicit formic acid was considered in the rate-dete...

    Ana P. de Lima Batista, Fernando Coelho… in Theoretical Chemistry Accounts (2016)

  6. No Access

    Article

    The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

    Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illus...

    Maria Besora, Ataualpa A. C. Braga, Gregori Ujaque… in Theoretical Chemistry Accounts (2011)