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

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2023-10-23 DOI:10.1039/D3CP04358D

Lavanya Kumar, Sibananda G. Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić and Mihails Arhangelskis

引用次数: 0

Abstract

Discovery of a halogen-bonded ternary cocrystal of 1,3,5-trifluoro-2,4,6-triiodobenzene 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.

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通过计算和量热研究阐明三元卤素键共晶体系的机械化学反应性。

1,3,5-三氟-2,4,6-三碘苯与吡嗪和三苯基硫化膦的卤素键合三元共晶的发现揭示了多组分相的复杂格局，所有这些都可以通过机械化学相互转化实现。通过周期性密度泛函计算和全面的分子间相互作用分析解释了观察到的固态反应途径，并得到了溶解量热法测量的支持。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.