EventsThe 17th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-17-e010
This submission belongs to the session e. Computational Chemistry of the event The 17th International Electronic Conference on Synthetic Organic Chemistry
Published date
31 Oct, 2013
Citation
Lucía Briones-Miguéns, Cristina Portela-García, Ana García-Deibe, Matilde Fondo, Jesús Sanmartín-Matalobos, Emilio Lence, Concepcion González-Bello, Computational studies on the palladium-mediated oxidation of methanol to formaldehyde, in Proceedings of The 17th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2013, MDPI: Basel, Switzerland, 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
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Ana García-Deibe 1
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Matilde Fondo 1
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Jesús Sanmartín-Matalobos 1
Emilio Lence 2
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Concepcion González-Bello 2
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.
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
Manuscript
Jsm2.pdf
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