Jump to main content
Jump to site search

Issue 7, 2011
Previous Article Next Article

In silico” mechanistic studies as predictive tools in microwave-assisted organic synthesis

Author affiliations

Abstract

Computational calculations can be used as a predictive tool in Microwave-Assisted Organic Synthesis (MAOS). A DFT study on Intramolecular Diels–Alder reactions (IMDA) indicated that the activation energy of the reaction and the polarity of the stationary points are two fundamental parameters to determine “a priori” if a reaction can be improved by using microwave irradiation.

Graphical abstract: “In silico” mechanistic studies as predictive tools in microwave-assisted organic synthesis

Back to tab navigation

Supplementary files

Publication details

The article was received on 16 Nov 2010, accepted on 22 Dec 2010 and first published on 14 Feb 2011


Article type: Paper
DOI: 10.1039/C0OB01037E
Org. Biomol. Chem., 2011,9, 2371-2377

  •   Request permissions

    In silico” mechanistic studies as predictive tools in microwave-assisted organic synthesis

    A. M. Rodriguez, P. Prieto, A. de la Hoz and A. Díaz-Ortiz, Org. Biomol. Chem., 2011, 9, 2371
    DOI: 10.1039/C0OB01037E

Search articles by author

Spotlight

Advertisements