Influence of Polarity on the Scalability and Reproducibility of Solvent-Free Microwave-Assisted Reactions

Angel      Diaz-Ortiz; Antonio      de la Hoz; Jesus      Alcazar; Jose      R. Carrillo; Maria      A. Herrero; Alberto      Fontana; Juan      de M. Munoz; Pilar      Prieto; Abel      de Cozar

Abstract

Organic reactions performed in the absence of solvent in domestic ovens without appropriate temperature control are generally considered as not reproducible, particularly when different instruments are used. For this reason, reproducibility has historically been one of the major issues associated with Microwave-Assisted Organic Synthesis (MAOS) especially when domestic ovens are involved. The lack of reproducibility limits the general applicability and the scale up of these reactions. In this work several solvent-free reactions previously carried out in domestic ovens have been translated into a single-mode microwave reactor and then scaled up in a multimode oven. The results show that most of these reactions, although not considered as reproducible, can be easily updated and applied in microwave reactors using temperature-controlled conditions. Furthermore, computational calculations can assist to explain and/or predict whether a reaction will be reproducible or not.

Keywords: Scalability, reproducibility, solvent-free reactions, microwave-assisted reactions, Microwave-Assisted Organic Synthesis, MAOS, monomode apparatus, Montmorillonite K10, multimode microwave reactor, p-nitrobenzyl bromide, B3LYP, PCM, PCM solvent model, SN2 pathway, MILESTONE, diarylurea, 1-(3-Phenylpropyl)-1,2,3-benzotriazole, 2-(3-Phenylpropyl)-1,2,3-benzotriazole, 2-(4-Phenoxybutyl)-1,2,3-benzotriazole, 1,3-Bis(4-methylthiophenyl)urea

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Combinatorial Chemistry & High Throughput Screening

Title: Influence of Polarity on the Scalability and Reproducibility of Solvent-Free Microwave-Assisted Reactions

Volume: 14 Issue: 2

Author(s): Angel Diaz-Ortiz, Antonio de la Hoz, Jesus Alcazar, Jose R. Carrillo, Maria A. Herrero, Alberto Fontana, Juan de M. Munoz, Pilar Prieto and Abel de Cozar

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Abstract: Organic reactions performed in the absence of solvent in domestic ovens without appropriate temperature control are generally considered as not reproducible, particularly when different instruments are used. For this reason, reproducibility has historically been one of the major issues associated with Microwave-Assisted Organic Synthesis (MAOS) especially when domestic ovens are involved. The lack of reproducibility limits the general applicability and the scale up of these reactions. In this work several solvent-free reactions previously carried out in domestic ovens have been translated into a single-mode microwave reactor and then scaled up in a multimode oven. The results show that most of these reactions, although not considered as reproducible, can be easily updated and applied in microwave reactors using temperature-controlled conditions. Furthermore, computational calculations can assist to explain and/or predict whether a reaction will be reproducible or not.

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Diaz-Ortiz Angel, de la Hoz Antonio, Alcazar Jesus, R. Carrillo Jose, A. Herrero Maria, Fontana Alberto, de M. Munoz Juan, Prieto Pilar and de Cozar Abel, Influence of Polarity on the Scalability and Reproducibility of Solvent-Free Microwave-Assisted Reactions, Combinatorial Chemistry & High Throughput Screening 2011; 14 (2) . https://dx.doi.org/10.2174/138620711794474088

DOI https://dx.doi.org/10.2174/138620711794474088	Print ISSN 1386-2073
Publisher Name Bentham Science Publisher	Online ISSN 1875-5402

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