Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions. Issue 12 (15th February 2023)

• Record Type: Journal Article
• Authors: Kumar, Lavanya; Leko, Katarina; Nemec, Vinko; Trzybiński, Damian; Bregović, Nikola; Cinčić, Dominik; Arhangelskis, Mihails
• Is Part Of: Chemical science. Volume 14:Issue 12(2023)
• Page Start: 3140
• Page End: 3146
• Publication Date: 2023-02-15
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2sc06770f
• Languages: English
• ISSNs: 2041-6520

Abstract

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. Abstract : Periodic density-functional theory (DFT) calculations were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals. The outcomes of mechanochemical transformations were in excellent agreement with the theoretical predictions, demonstrating the power of periodic DFT as a method for designing solid-state mechanochemical reactions prior to experimental work. Furthermore, the calculated DFT energies were compared with experimental dissolution calorimetry measurements, marking the first such benchmark for the accuracy of periodic DFT calculations in modelling transformations of halogen-bonded molecular crystals.