Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physreva.54.r4641 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment in Conditions of Electrochemical Amination of Acetone.
ACS Appl Mater Interfaces
January 2025
Department of Chemical and Biomolecular Engineering, University of California Los Angeles, Los Angeles, California 90095, United States.
To elucidate interfacial dynamics during electrocatalytic reactions, it is crucial to understand the adsorption behavior of organic molecules on catalytic electrodes within the electric double layer (EDL). However, the EDL structure in aqueous environments remains intricate when it comes to the electrochemical amination of acetone, using methylamine as a nitrogen source. Specifically, the interactions of acetone and methylamine with the copper electrode in water remain unclear, posing challenges in the prediction and optimization of reaction outcomes.
View Article and Find Full Text PDFHydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.
JACS Au
December 2024
Freie Universität Berlin, Physics Department, Experimental Molecular Biophysics, Arnimallee 14, 14195 Berlin, Germany.
Vibrational Stark effect (VSE) spectroscopy has become one of the most important experimental approaches to determine the strength of noncovalent, electrostatic interactions in chemistry and biology and to quantify their influence on structure and reactivity. Nitriles (C≡N) have been widely used as VSE probes, but their application has been complicated by an anomalous hydrogen bond (HB) blueshift which is not encompassed within the VSE framework. We present an empirical model describing the anomalous HB blueshift in terms of H-bonding geometry, i.
View Article and Find Full Text PDFSubstituent Effects on Cooperativity in Three-Component H-Bond Networks Involving Phenol-Phenol Interactions.
J Am Chem Soc
January 2025
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1 EW, U.K.
Cooperativity between H-bonding interactions in networks is a fundamental aspect of solvation and self-assembly in molecular systems. The interaction of a series of bisphenols, which make an intramolecular H-bond between the two hydroxyl groups, and quinuclidine was used to quantify cooperativity in three-component networks. The presence of the intramolecular H-bond in the bisphenols was established by using H NMR spectroscopy in solution and X-ray crystallography in the solid state.
View Article and Find Full Text PDFTailoring Optical Performance of Polyvinyl Alcohol/Crystal Violet Band-Pass Filters via Solvent Features.
Polymers (Basel)
November 2024
"Petru Poni" Institute of Macromolecular Chemistry, 41A Grigore Ghica Voda Alley, 700487 Iasi, Romania.
Optical filters are essential components for a variety of applicative fields, such as communications, chemical analysis and optical signal processing. This article describes the preparation and characterization of a new optical filter made of polyvinyl alcohol and incremental amounts of crystal violet. By using distinct solvents (HO, dimethyl sulfoxide (DMSO) and HO) to obtain the dyed polymer films, new insights were gained into the pathway that underlies the possibility of tailoring the material's optical performance.
View Article and Find Full Text PDFA new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW.
J Chem Phys
December 2024
Department of Applied Chemistry, Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Sakura, Saitama 338-8570, Japan.
In molecular dynamics (MD) simulations of water, rigid non-polarizable models are still valuable and widely used because of their low computational cost and excellent performance. Most of such models have been for light water (H2O) for a long time, and a few have recently been reported for heavy water (D2O). The specific models of D2O are needed because of its notably slower dynamics and stronger hydrogen bond than H2O.
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!