The dynamics of the intermolecular short hydrogen bond in the molecular complex of urea and phosphoric acid are investigated using plane-wave density functional theory. Results indicate migration of the proton toward the center of the hydrogen bond as temperature is increased, in line with recent experimental measurements. Computed vibrational frequencies show favorable agreement with experimental measurement. An analysis of existing neutron diffraction data leads us to conclude that the effective potential well experienced by the proton is temperature-dependent. Inspired by our computations and theoretical analysis, we offer a possible explanation for the proton migration phenomenon.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ja043327z | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Metabolic profiles and potential antioxidant mechanisms of hawk tea.
Sci Rep
January 2025
Department of Food Science and Engineering, Moutai Institute, Renhuai, 564502, People's Republic of China.
Hawk tea has received increasing attention for its unique flavor and potential health benefits, with antioxidant function being one of its significant bioactivities. However, the metabolic profiles, potential antioxidant components, and action mechanisms of different types of hawk tea are still unclear. In this study, the chemical components of five hawk teas were determined using untargeted metabolomics.
View Article and Find Full Text PDFMetallofullerenol Gd@C(OH) preserves human erythrocyte plasma membrane integrity from AAPH-induced oxidative stress: molecular mechanisms and antioxidant activity.
Free Radic Biol Med
January 2025
Department of Oncobiology and Epigenetics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz, Poland; Military Institute of Medicine - National Research Institute, Szaserow 128, 04-141 Warsaw, Poland. Electronic address:
Metallofullerenols and fullerenols have attracted attention due to their remarkable ability to interact with various biologically relevant molecules, paving the way for biomedical applications, ranging from medical imaging techniques to drug carriers, acting with increased efficiency and reduced side effects. In this work, we investigated the effects of two fullerene derivatives, Gd@C(OH) and C(OH), on erythrocyte membrane components under oxidative stress conditions induced by 2,2'-azobis(2-amidinopropane) dihydrochloride (AAPH) as a source of peroxyl radicals. The results demonstrated that gadolinium encapsulation within the fullerene cage enhanced the electron affinity of Gd@C(OH), resulting in stronger antioxidant activity.
View Article and Find Full Text PDFMechanistic Insights into the Aerobic Oxidation of 2,5-Bis(hydroxymethyl)furfural to 2,5-Furandicarboxylic Acid on Pd Catalysts.
ACS Appl Mater Interfaces
January 2025
Key Laboratory of Bio-based Polymeric Materials Technology and Application of Zhejiang Province, Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, 1219 Zhongguan West Road, Ningbo 315201, China.
2,5-Furandicarboxylic acid (FDCA) is one of the top selected value-added chemicals, which can be obtained by the aerobic oxidation of 2,5-bis(hydroxymethyl)furfural (BHMF) over a Pd-based catalyst. However, the elucidation of the reaction mechanism was hindered by its rapid kinetics. Herein, employing the density functional theory (DFT) calculations, we delve into the detailed reaction pathways of the BHMF oxidation into FDCA over Pd(111) and PdH(111) identifying the rate-determining steps.
View Article and Find Full Text PDFWater-mediated ion transport in an anion exchange membrane.
Nat Commun
January 2025
Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, USA.
Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance.
View Article and Find Full Text PDFConstruction and characterisation of mung bean protein isolate/carboxymethyl konjac glucomannan sodium hydrogels: Gel properties, structural properties, microstructure, sodium salt release, and 3D printing.
Food Chem
January 2025
SKL of Marine Food Processing & Safety Control, National Engineering Research Center of Seafood, Collaborative Innovation Center of Seafood Deep Processing, Liaoning Province Key Laboratory for Marine Food Science and Technology, School of Food Science and Technology, Dalian Polytechnic University, Dalian 116034, China. Electronic address:
This study proposed a hydrogel system using mung bean protein isolate (MPI) and carboxymethyl konjac glucomannan (CKGM). The effects of CKGM addition on the gel properties, structural characteristics, and Na loading capacity of the MPI-CKGM system were investigated. FTIR and molecular docking techniques demonstrated that MPI and CKGM formed hydrogels via hydrogen bonding interactions.
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!