The role of small amounts of water in ionic liquids (ILs), namely, 1-n-butyl-2,3-dimethylimidazolium imidazolate (BMMI·Im), 2-methylimidazolate (BMMI·MeIm), and pyrazolate (BMMI·Pyr), is examined using NMR spectroscopy and density functional theory (DFT) calculations. The nuclear Overhauser effect (NOE) indicates that a water molecule is trapped inside the ionic network, keeping the ion pair in contact through strong H-bonds involving the hydrogen atoms of water and the nitrogen atoms of the IL anions to give a guest@host supramolecular structure. The formation of the H2O@IL pair complex with different ILs combined with the strong hydrogen bond strength within the complex is responsible for the selective H/D exchange reactions at the imidazolium C2-Me and ketone Cα positions.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c8cp00066b | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam.
Turk J Chem
October 2024
Supramolecular Compounds Division, Institute of General and Inorganic Chemistry, Uzbekistan Academy of Sciences, Tashkent, Uzbekistan.
The cocrystal (or supramolecular complex) between the Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex, while X-ray crystallography establishes the molecular and crystal structure of the obtained compound.
View Article and Find Full Text PDFHydrogen Bond "Double-Edged Sword Effect" on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective.
J Phys Chem A
January 2025
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250014, China.
The strategy of designing efficient room-temperature phosphorescence (RTP) emitters based on hydrogen bond interactions has attracted great attention in recent years. However, the regulation mechanism of the hydrogen bond on the RTP property remains unclear, and corresponding theoretical investigations are highly desired. Herein, the structure-property relationship and the internal mechanism of the hydrogen bond effect in regulating the RTP property are studied through the combination of quantum mechanics and molecular mechanics methods (QM/MM) coupled with the thermal vibration correlation function method.
View Article and Find Full Text PDFMechanistic Insights Underlying the Drug Release and Skin Permeation of Guanfacine Transdermal Patch with Various Acrylic Pressure-Sensitive Adhesives.
AAPS PharmSciTech
January 2025
Xiangya School of Pharmaceutical Science, Central South University, Changsha, 410006, Hunan, China.
Acrylic pressure-sensitive adhesives (PSAs) are widely applied in transdermal drug delivery systems (TDDS). However, the molecular mechanisms underlying the effect of functional groups of PSAs on drug release and transdermal permeation properties remain insufficiently clear. In this study, we investigated the effect of acrylic PSAs' functional groups on the in vitro release and transdermal permeation properties of a model drug guanfacine (GFC).
View Article and Find Full Text PDFCrystal structures of (±)-(1,5,6,7,10,11,13,14,15,16)-13-acet-oxy-16-benzyloxy-15-hy-droxy-7-meth-oxy-meth-oxy-3-oxo-11,15,18,18-tetra-methyl-2,4-dioxa-tetra-cyclo[12.3.1.0.0]octa-decan-10-yl benzoate and its 13-epimer.
Acta Crystallogr E Crystallogr Commun
January 2025
Department of Applied Chemistry, Faculty of Science and Technology, Keio University, Hiyoshi 3-14-1, Kohoku-ku, Yokohama 223-8522, Japan.
The title compounds, CHO ( and ), are tetra-cyclic benzoates composed of a taxane ring with a fused dioxolane ring as the core skeleton. In compound , the five-membered dioxolane ring is essentially planar while the two cyclo-hexane rings and the cyclo-octane ring adopt chair and chair-chair forms, respectively, and there are three intra-molecular H⋯H short contacts. The corresponding ring conformations in are similar; however, one intra-molecular C-H⋯O inter-action and two H⋯H short contacts are observed, and the benzoyl and meth-oxy-methyl groups show orientational disorder.
View Article and Find Full Text PDFSynthesis, crystal structure and Hirshfeld surface analysis of bis-(acetyl-acetonato-κ ,')(2-amino-1-methyl-1-benzimidazole-κ )copper(II).
Acta Crystallogr E Crystallogr Commun
January 2025
The title compound, [Cu(CHO)(CHN)], crystallizes in the ortho-rhom-bic space group . In the crystal structure, the Cu ion is coordinated by two acetyl-acetonate ligands and one 2-amino-1-methyl-1-benzimidazole ligand. The crystal structure features intra-molecular N-H⋯O and inter-molecular N-H⋯O hydrogen bonds, which contribute to the overall cohesion of the crystal.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!