Issue 5, 2010
From the journal:

Organic & Biomolecular Chemistry

Computational calculations in microwave-assisted organic synthesis (MAOS). Application to cycloaddition reactions†‡

A. de Cózar,a   M. C. Millán,a   C. Cebrián,a   P. Prieto,*a   A. Díaz-Ortiz,*a   A. de la Hoza  and  F. P. Cossíob  

* Corresponding authors

a Department of Organic Chemistry, University of Castilla-La Mancha, Ciudad Real, Spain
E-mail: MariaPilar.Prieto@uclm.es
Fax: 34-926-295318
Tel: 34-926-295300. Ext. 3487

b Kimica Organikoa I Saila, Kimica Facultatea, P.K. 1071, San Sebastián, Spain
E-mail: qopcomof@sc.ehu.es
Fax: 34-943-015270
Tel: 34-943-015442

Abstract

Computational calculations represent a very useful tool to study separately the occurrence of thermal and non-thermal effects of microwave irradiation through the determination of the thermodynamic and kinetic parameters of the reaction. In this paper, we approach the computational study of two previously reported cycloaddition reactions. All of the outcomes indicate the presence of a thermal effect alone for the microwave irradiation that produces changes in the regioselectivity or in the reaction mechanism.

Graphical abstract: Computational calculations in microwave-assisted organic synthesis (MAOS). Application to cycloaddition reactions

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Article information

DOI
https://doi.org/10.1039/B922730J
Article type
Paper
Submitted
30 Oct 2009
Accepted
05 Dec 2009
First published
15 Jan 2010

Org. Biomol. Chem., 2010,8, 1000-1009

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Computational calculations in microwave-assisted organic synthesis (MAOS). Application to cycloaddition reactions

A. de Cózar, M. C. Millán, C. Cebrián, P. Prieto, A. Díaz-Ortiz, A. de la Hoz and F. P. Cossío, Org. Biomol. Chem., 2010, 8, 1000 DOI: 10.1039/B922730J

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