Issue 21, 2022

Prediction on chemoselectivity for selected organocatalytic reactions by the DFT version of the Hückel-defined free valence index

Abstract

Developing reliable indexes for the prediction of the actual chemical active site of substrates is one of the most challenging tasks in the chemistry field. Herein, we suggested a general method for predicting the possible active sites of intermediates or substrates by computing the DFT version of the Hückel-defined free valence index (HFV) and then validated the reliability of this method through several case studies. The calculated results indicate that the active site with a higher HFV index should correspond to the favorable chemoselective pathway in these cases. Therefore, this HFV computing method is of great significance for predicting the chemoselectivity for a wide range of organocatalytic reactions.

Graphical abstract: Prediction on chemoselectivity for selected organocatalytic reactions by the DFT version of the Hückel-defined free valence index

Supplementary files

Article information

Article type
Paper
Submitted
23 Jun 2022
Accepted
04 Sep 2022
First published
05 Sep 2022

Catal. Sci. Technol., 2022,12, 6486-6494

Prediction on chemoselectivity for selected organocatalytic reactions by the DFT version of the Hückel-defined free valence index

L. Guo, J. Wang, J. Luo, Q. Shi, D. Wei and X. Chen, Catal. Sci. Technol., 2022, 12, 6486 DOI: 10.1039/D2CY01118B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements