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Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies

08 September 2023, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

Discovery of a halogen-bonded ternary cocrystal of 1,3,5-trifluoro-2,4,6-triodobenzene with pyrazine and triphenylphosphine sulfide has revealed a complex landscape of multicomponent phases, all achievable by mechanochemical interconversion. The observed solid-state reaction pathways were explained by periodic density-functional calculations and comprehensive intermolecular interaction analysis, supported by dissolution calorimetry measurements.

Keywords

mechanochemistry
halogen bonding
cocrystals
periodic DFT
dissolution calorimetry

Supplementary materials

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Description
The document contains description of experimental and computational methods, results of periodic DFT and energy framework calculations, crystallographic information and results of calorimetric measurements..
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Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies [opens in a new tab]
Lavanya Kumar, Sibananda G. Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis journal article
Physical Chemistry Chemical Physics
Online publication date: 2023

Version History

Sep 08, 2023 Version 1

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-f7qzj
D O I: 10.26434/chemrxiv-2023-f7qzj [opens in a new tab]

Funding

Narodowe Centrum Nauki
2020/37/B/ST5/02638
Hrvatska Zaklada za Znanost
IP.2019-04-9560
Hrvatska Zaklada za Znanost
IP-2019-04-1868
European Regional Development Fund
KK.01.1.1.02.0016
PLGrid

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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