Issue 33, 2015

Development of a web-based platform for studying lithiation reactions in silico

Abstract

A novel integrated web-based system which can compute, visualise and store systematised key parameters of a reaction has been developed from open-source components. As a proof of concept, it has been used to rationalise and predict the regioselectivity of lithiation reactions as well as relative reactivity of substrates. Excellent agreement between the in silico analysis and experimental data was obtained.

Graphical abstract: Development of a web-based platform for studying lithiation reactions in silico

Supplementary files

Article information

Article type
Communication
Submitted
28 Jan 2015
Accepted
16 Mar 2015
First published
17 Mar 2015

Chem. Commun., 2015,51, 7172-7175

Author version available

Development of a web-based platform for studying lithiation reactions in silico

M. A. Kabeshov, É. Śliwiński, D. E. Fitzpatrick, B. Musio, J. A. Newby, W. D. W. Blaylock and S. V. Ley, Chem. Commun., 2015, 51, 7172 DOI: 10.1039/C5CC00782H

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