期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 60, 期 42, 页码 22839-22848出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202107784
关键词
hydrogen bonds; intermolecular interactions; molecular dynamics; polymorphism; two-dimensional molecular compounds
资金
- ACCEL program of the Japan Science and Technology Agency (JST) [JPMJAC1501]
- JSPS KAKENHI [20H05623, 20H02708, 19J23309]
- Japan Synchrotron Radiation Research Institute (JASRI) [2017A1468, 2017B1379, 2019A1180, 2019B1380, 2020A1199, 2020A1206]
- Grants-in-Aid for Scientific Research [20H02708, 19J23309] Funding Source: KAKEN
This study demonstrates control over the stacking patterns in 2D molecular assemblies through chemical modification, focusing on a hydrogen-bonded cocrystal system. Experimental results show that the stability order of overlapping patterns may be influenced by the entropic effect of molecular motion, as detected using nuclear quadrupole resonance spectroscopy.
Control over the stacking patterns in 2D molecular assemblies is demonstrated using chemical modification. A target system is a hydrogen-bonded cocrystal (2:1) composed of 2-pyrrolidone (Py) and chloranilic acid (CA) (PyCA). X-ray crystallography showed that weak intersheet interactions give rise to a variety of metastable overlapping patterns comprised of the 2D assemblies mainly formed via hydrogen bonds, affording reversible and irreversible structural phase transitions. We prepared cocrystals of Py and anilic acids bearing different halogens, in which 2D assemblies isostructural with those observed in PyCA exhibit various overlapping patterns. The order of stability for each overlapping pattern estimated using calculations of the intermolecular interactions did not completely coincide with those indicated by our experimental results, which can be explained by considering the entropic effect: the molecular motion of Py as detected using nuclear quadrupole resonance spectroscopy.
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