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

Previous Article in event

Synthesis and Characterization of the Photochromic Properties of new Pyrrolidene dyes Bearing Benzothiazole or Benzothiazolium Acceptor Groups

Previous Article in session

The Influence of the Methyl Group Position on the Chemical Shifts Values of all Protons in Mono-Methylalkane Molecules in the 1H NMR Spectra

Next Article in event

Synthesis and Characterization of 4-Pyridinecarboxaldehyde Thiosemicarbazone

Next Article in session

The Calculated Stability of DNA Duplexes Containing an Oxidized Guanine Lesion Pairing with Guanine

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

View paper

65 Reads
0 Recommendations