Computational Studies on the Palladium-Mediated Oxidation of Methanol to Formaldehyde

Lucía Briones-Miguéns; Cristina Portela-García; Ana García-Deibe; Matilde Fondo; Jesús Sanmartín-Matalobos; Emilio Lence; Concepcion González-Bello

doi:10.3390/ecsoc-17-e010

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Computational Studies on the Palladium-Mediated Oxidation of Methanol to Formaldehyde

Lucía Briones-Miguéns

¹,

Cristina Portela-García

¹,

Ana García-Deibe

¹,

Matilde Fondo

¹,

Jesús Sanmartín-Matalobos

^{*

1},

Emilio Lence

²,

Concepcion González-Bello

¹ Coordination and Supramolecular Chemistry Group (Suprametal), Institute of Materials (iMATUS), Department of Inorganic Chemistry, Faculty of Chemistry, Universidade de Santiago de Compostela, Avenida das Ciencias s/n, 15782 Santiago de Compostela, Spain
² Centro Singular de Investigacion en Química Biológica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, Jenaro de la Fuente s/n, 15782 Santiago de Compostela, Spain.

Published: 31 October 2013 by MDPI in The 17th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-17-e010

Abstract: We have carried out computational studies on the metal-mediated oxidation of methanol to formaldehyde using Pd(LSB)•3H2O, where LSB is the dianionic form of the Schiff base ligand N-{2-[(8-hydroxyquinolin-2-yl)methyleneamino]benzyl}-4-methylbenzenesulfonamide. With the aim of reducing the overall Gibbs energy of the global process, we have studied the replacement of hydroxymethoxymethyl by hydroxymethyl and aminomethyl groups at 2-position of the quinoline ring.

Keywords: DFT calculations / Methanol oxidation / Schiff base / Palladium

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