Anion-ZEKE-photoelectron spectra of ClO-, OClO-, ClOO- and the van der Waals cluster ArCl- have been measured. Refined or new values for the electron affinity of ClO, OClO and ClOO have been found. The peak positions in these spectra are in very good agreement with former ClO- and OClO- anion-photoelectron spectra (K. M. Gilles, M. L. Polak and W. C. Lineberger, J. Chem. Phys., 1992, 96, 8012) and a recent ArCl- anion-ZEKE spectrum (T. Lenzer, I. Yourshaw, M. Furlanetto, G. Reiser and D. Neumark, J. Chem. Phys., 1992, 110, 9578). The higher resolution of our anion-ZEKE-photoelectron spectrum of OClO- led to a refined assignment of the corresponding anion-photoelectron spectrum. In addition, a strong difference in the relative intensities of the vibrational peaks has been found in the anion-ZEKE-spectrum of OClO- in comparison with the anion-photoelectron spectrum. For the first time, mass selective spectroscopic information has been obtained for ClOO. The strong similarity to the ArCl- spectrum indicates a weakly bound van der Waals cluster Cl.O2. Binding energies of the anion, neutral ground and neutral excited state could be deduced. These are in good agreement with the electron affinities of Cl and ClOO, but differ from theoretical values (K. A. Peterson and H. J. Werner, J. Chem. Phys., 1992, 96, 8948) by a factor of 4.5 and from thermochemically determined values (J. M. Nicovich, K. D. Kreutter, C. J. Shackelford and P. H. Wine, Chem. Phys. Lett., 1991, 179, 367 and S. Baer, H. Hippler, R. Rahn, M. Siefke, N. Seitzinger and J. Troe, J. Chem. Phys., 1991, 95, 6463) by a factor of 9.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/a909618c | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
The Role of Ion-Polaron Electrostatic Attraction on Zn Migration in α-VO for Zinc Ion Battery: Insights from First-Principles Calculations.
J Phys Chem Lett
January 2025
Institute for Sustainable Energy/Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China.
The migration of Zn ions is significantly more challenging compared to that of Li ions within the same crystalline framework, leading to poor rate performance of zinc-ion batteries (ZIBs). Compared to Li, the slower migration rate of Zn is vaguely attributed to the stronger electrostatic interaction induced by Zn. Herein, the rule of how the size of the migration channel and electrostatic interaction affect Zn and Li migration in α-VO has been systematically investigated by first-principle calculations.
View Article and Find Full Text PDF(ZnO) Cluster Decorated 2D Porous CN Materials as Efficient Solar Cells.
J Phys Chem A
January 2025
College of Physics Science and Technology, Yangzhou University, Yangzhou 225009, China.
Developing high-performance solar cells is a practical way to improve clean energy conversion efficiency. However, the performance of solar cells faces challenges such as fast carrier combination, poor stability, and limited solar light harvesting. Herein, we propose a strategy by decorating periodic holes in two-dimensional (2D) porous carbon-nitrogen (CN) materials with a zero-dimensional (0D) semiconducting (ZnO) cluster.
View Article and Find Full Text PDFUnderstanding Anionic Hyperporphyrins: TDDFT Calculations on Peripherally Deprotonated -Tetrakis(4-hydroxyphenyl)porphyrin.
J Phys Chem A
January 2025
Department of Chemistry, UiT─The Arctic University of Norway, N-9037 Tromsø, Norway.
Presented herein is a DFT/TDDFT study of -tetrakis(4-hydroxyphenyl)porphyrin (H[THPP]) and its -deprotonated tetraanionic form; the latter was modeled as both a free tetraanion and with various counterions. Based on our calculations, the experimentally observed hyperporphyrin spectra are attributed to an admixture of phenol/phenoxide character into the a-type HOMO of tetraphenylporphyrin. The admixture results in an elevation of the orbital energy of the HOMO in relation to other frontier orbitals, which accounts for the observed spectral redshifts.
View Article and Find Full Text PDFEvaluation of Mesoporous Silica Nanoparticles as Carriers of Triarylmethyl Radical Spin Probes for EPR Oximetry.
J Phys Chem B
January 2025
Department of Pharmaceutical Sciences, School of Pharmacy, West Virginia University, Morgantown, West Virginia 26506, United States.
measurement and mapping of oxygen levels within the tissues are crucial in understanding the physiopathological processes of numerous diseases, such as cancer, diabetes, or peripheral vascular diseases. Electron paramagnetic resonance (EPR) associated with biocompatible exogenous spin probes, such as Ox071 triarylmethyl (TAM) radical, is becoming the new gold standard for oxygen mapping in preclinical settings. However, these probes do not show tissue selectivity when injected systemically, and they are not cell permeable, reporting oxygen from the extracellular compartment only.
View Article and Find Full Text PDFMolecular dynamics simulations of the structure and dynamics in mixtures of ionic liquids and alcohols.
Phys Chem Chem Phys
January 2025
Department of Chemistry, Faculty of Nano and Bio Science and Technology, Persian Gulf University, Bushehr 75168, Iran.
Molecular dynamics simulations were conducted on mixtures of ionic liquids (ILs) and alcohols, specifically methanol, ethanol, and 1-propanol. Two different ILs, [Mmim][MeSO] and [Bmim][MeSO], were used with varying alcohol mole fractions to investigate the impact of alkyl chain length of cations, alcohol types, and alcohol concentrations on different structural and dynamic properties. Unique characteristics of the ILs were observed due to the varying polarity of solvents and the creation of diverse local environments surrounding the ILs.
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!