Time-resolved photoelectron spectroscopy was used to study the energetics and dynamics of solvated electrons in aqueous solution. Solvated electrons are generated by ultrafast photodetachment in a 100 mM aqueous NaI solution. Initially, an ensemble of strongly bound ("cold") solvated electrons and an ensemble of weakly bound ("hot") electrons in an unequilibrated solvent environment are observed. We report an ultrafast recombination channel for the "hot" electrons with a rate of (800 fs)(-1) which is in competition with thermalization occurring with a rate of (1.1 ps)(-1). The thermalized electrons recombine with the iodide radical with a rate of (22 ps)(-1). About 35% of the thermalized electrons escape geminate recombination and form free, solvated electrons. The vertical detachment energy for the solvated electron is determined to be 3.40 eV. No indication for a surface-bound electron at lower binding energies was observed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c0cp00847h | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations.
Acc Chem Res
January 2025
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
ConspectusPhotochemical reactions have always been the source of a great deal of mystery. While classified as a type of chemical reaction, no doubts are allowed that the general tenets of ground-state chemistry do not directly apply to photochemical reactions. For a typical chemical reaction, understanding the critical points of the ground-state potential (free) energy surface and embedding them in a thermodynamics framework is often enough to infer reaction yields or characteristic time scales.
View Article and Find Full Text PDFπ-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein.
J Mol Model
January 2025
Department of Natural Sciences, University of Michigan-Dearborn, Dearborn, MI, 48128, USA.
Context: Riboflavin (RF), also known as B2 vitamin, is the precursor to flavin mononucleotide (FMN) and flavin adenine dinucleotide (FAD), two co-enzymes involved in many electron transport processes. Interactions of the isoalloxazine ring, common to all three compounds, are of great interest due to their biological function in flavoproteins and relevance in the transport by the carrier protein leading to development of drug delivery strategies and non-invasive diagnostics techniques. Based on protein crystallographic data, a computational investigation of the interactions in the complexes between lumiflavin, a model compound, and aromatic amino acids, tyrosine and tryptophan, was pursued with the goal of characterizing noncovalent interactions.
View Article and Find Full Text PDFAssessment of Cytotoxicity and Genotoxicity of Plasma-Treated Perfluorooctanesulfonate Containing Water Using In Vitro Bioassays.
Toxics
December 2024
Diagnostic and Research Institute of Hygiene, Microbiology and Environmental Medicine, Diagnostic and Research Center for Molecular Biomedicine, Medical University of Graz, 8010 Graz, Austria.
The contamination of ground and surface waters with per- and polyfluoroalkyl substances (PFASs) is of major concern due to their potential adverse effects on human health. The carbon-fluorine bond makes these compounds extremely stable and hardly degradable by natural processes. Therefore, methods for PFAS removal from water are desperately needed.
View Article and Find Full Text PDFQuantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents.
ACS Omega
December 2024
Faculty of Health Science, University of Ss. Cyril and Methodius, 91701 Trnava, Slovakia.
Article Synopsis
- The study used a hybrid B3LYP version of Density Functional Theory to analyze the properties of mustard-type cancer drugs, melphalan and bendamustine, in water, focusing on their geometry, vibrational characteristics, and various electrical properties.
- Findings showed that these drugs have low ionization energies, indicating significant antioxidant potential, with melphalan's zwitterionic form being more stable in water compared to bendamustine's.
- Advanced calculations using the DLPNO-CCSD(T) method confirmed that the canonical form of bendamustine is more stable in water than its zwitterionic counterpart, along with noting particularly high dipole moments for some structures.
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl Channel.
J Chem Theory Comput
January 2025
Department of Physics, Clarendon Laboratory, University of Oxford, Oxford OX1 3PU, U.K.
Mechanisms of anion permeation within ion channels and nanopores remain poorly understood. Recent cryo-electron microscopy structures of the human bestrophin 1 Cl channel (hBest1) provide an opportunity to evaluate ion interactions predicted by molecular dynamics (MD) simulations against experimental observations. Here, we implement the fully polarizable force field AMOEBA in MD simulations on different conformations of hBest1.
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!