Special Issue "The Powerful Synergy of Computational and Experimental Approaches in Catalysis"

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: 30 June 2020.

Special Issue Editor

Guest Editor
Prof. Salah-Eddine Stiriba Website E-Mail
Instituto de Ciencia Molecular /ICMol, Universidad de Valencia, Valencia, Spain
Interests: The main research interests of Prof. Stiriba range from the study of transition-metal-catalyzed sustainable organic reactions under homogenous and heterogeneous phases, by taking advantage of the synergy between experimental and computational methods to organic polymer chemistry addressing functional dendrimers and hyperbranched polymers and their roles in organic chemistry.

Special Issue Information

Dear Colleagues,

Combining both experimental and computational methods is an interdisciplinary approach of great benefits to explain the main features of complex molecular systems involved in chemical areas at the frontiers of chemical sciences, including homogeneous and heterogeneous transition metal catalysis and organo-, photo- and photoredox catalysis. The advances reached within the applied theoretical framework in recent decades, in particular in the case of density functional theory and solvation models, have substantially permitted the explanation of complex mechanistic outcomes of an incremental number of chemical reactions as well as their selectivity.

The present Special Issue intends to publish original research and review articles on the state-of-the-art of experimental and computational synergy in accounting for and exploring reactivity, selectivity and mechanisms in transition metal, organo-, organic photo-, and photoredox catalysis in homo- and heterogeneous phases.

Prof. Salah-Eddine Stiriba
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • homogenous transition metal catalysis
  • heterogenous transition metal catalysis
  • organocatalysis
  • photocatalysis
  • photoredox catalysis
  • exprimental–computational interface
  • density fucntional theory
  • solvation models

Published Papers (1 paper)

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Research

Open AccessFeature PaperArticle
Clicking Azides and Alkynes with Poly(pyrazolyl)borate-Copper(I) Catalysts: An Experimental and Computational Study
Catalysts 2019, 9(8), 687; https://doi.org/10.3390/catal9080687 - 14 Aug 2019
Abstract
The synthesis of 1,4-disubstituted-1,2,3-triazoles under a copper(I)-catalyzed azide–alkyne cycloaddition (CuAAC) regime was accomplished in high yields and a regioselective manner by using two homoscorpionate poly(pyrazolyl)borate anions: tris(pyrazolyl)hydroborate (HB(pz)3) and bis(pyrazolyl)hydroborate (H2B(pz)2), which stabilized in situ [...] Read more.
The synthesis of 1,4-disubstituted-1,2,3-triazoles under a copper(I)-catalyzed azide–alkyne cycloaddition (CuAAC) regime was accomplished in high yields and a regioselective manner by using two homoscorpionate poly(pyrazolyl)borate anions: tris(pyrazolyl)hydroborate (HB(pz)3) and bis(pyrazolyl)hydroborate (H2B(pz)2), which stabilized in situ the catalytically active copper (I) center. The [3+2] cycloaddition (32CA) reactions took place under strict click conditions, including room temperature and a mixture of environmentally benign solvents such as water/ethanol in a 1:1 (v/v) ratio. These click chemistry conditions were applied to form complex 1,2,3-triazoles-containing sugar moieties, which are potentially relevant from a biological point of view. Computational modeling carried out by DFT methodologies at the B3LYP/6-31G(d) level showed that the coordination of poly(pyrazolyl)borate-copper(I) to alkyne groups produced relevant changes in terms of generating a high polar copper(I)-acetylide intermediates. The analysis of the global and local reactivity indices explains correctly the role of poly(pyrazolyl)borate ligands in the stabilization and activation of the copper(I) catalyst in the studied 32CA reactions. Full article
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