气候变化领域集成服务门户(CCPortal): An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage

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DOI	10.1073/PNAS.2012545117
	An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage
	Sebastiani F.; Bender T.A.; Pezzotti S.; Li W.-L.; Schwaab G.; Bergman R.G.; Raymond K.N.; Dean Toste F.; Head-Gordon T.; Havenith M.
发表日期	2021
ISSN	00278424
起始页码	32954
结束页码	32961
卷号	117 期号:52
英文摘要	Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid–solid phase transitions, but with structural and dynamical signatures that map onto known regions of water’s phase diagram. Using terahertz (THz) absorption spectroscopy and ab initio molecular dynamics, we have investigated the ambient water confined in a supramolecular tetrahedral assembly, and determined that a dynamically distinct network of 9 ± 1 water molecules is present within the nanocavity of the host. The low-frequency absorption spectrum and theoretical analysis of the water in the Ga4L612− host demonstrate that the structure and dynamics of the encapsulated droplet is distinct from any known phase of water. A further inference is that the release of the highly unusual encapsulated water droplet creates a strong thermodynamic driver for the high-affinity binding of guests in aqueous solution for the Ga4L612− supramolecular construct. © 2020 National Academy of Sciences. All rights reserved.
英文关键词	Ab initio molecular dynamics; Confined water; Encapsulation; Supramolecular; THz spectroscopy
语种	英语
scopus关键词	gallium; ligand; water; chemical phenomena; chemistry; molecular dynamics; Gallium; Hydrophobic and Hydrophilic Interactions; Ligands; Molecular Dynamics Simulation; Water
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/179666
作者单位	Lehrstuhl für Physikalische Chemie II, Ruhr-Universität Bochum, Bochum, 44780, Germany; Chemical Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720-1460, United States; Department of Chemistry, University of California, Berkeley, CA 94720-1460, United States; Pitzer Center for Theoretical Chemistry, University of California, Berkeley, CA 94720-1460, United States
推荐引用方式 GB/T 7714	Sebastiani F.,Bender T.A.,Pezzotti S.,et al. An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage[J],2021,117(52).
APA	Sebastiani F..,Bender T.A..,Pezzotti S..,Li W.-L..,Schwaab G..,...&Havenith M..(2021).An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage.Proceedings of the National Academy of Sciences of the United States of America,117(52).
MLA	Sebastiani F.,et al."An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage".Proceedings of the National Academy of Sciences of the United States of America 117.52(2021).