Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions-Reference-Cited by-同舟云学术

Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions

Published:2023 Issue:12 Volume:14 Page:3140-3146
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Kumar Lavanya¹^ORCID,Leko Katarina²^ORCID,Nemec Vinko²^ORCID,Trzybiński Damian³^ORCID,Bregović Nikola²^ORCID,Cinčić Dominik²^ORCID,Arhangelskis Mihails¹^ORCID

Affiliation:

1. Faculty of Chemistry, University of Warsaw, 1 Pasteura St., 02-093 Warsaw, Poland

2. Faculty of Science, Department of Chemistry, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia

3. Biological and Chemical Research Centre, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland

Abstract

Periodic density-functional theory (DFT) calculations and dissolution calorimetry measurements were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals.

Funder

Narodowe Centrum Nauki

European Regional Development Fund

Hrvatska Zaklada za Znanost

Infrastruktura PL-Grid

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06770F

Reference78 articles.