The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 ± 0.012 eV (purely theoretical determination), 10.649 ± 0.005 eV (reanalysis of photoelectron spectrum), and 10.645 ± 0.010 eV (reanalysis of photoionization spectrum) are in excellent mutual agreement. Further refinement of the latter two values to account for asymmetry of the rotational profile of the photoionization origin band leads to a reduction of 0.007 ± 0.006 eV, which tends to bring them into even closer alignment with the purely theoretical value. Detailed analysis of this fundamental quantity by the Active Thermochemical Tables approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.7b06221 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraene.
J Mol Model
January 2025
Departamento de Investigación y Desarrollo, ConsultoresAcademicos SpA, Moneda 1137, 8340457, Santiago, Chile.
Context: This study meticulously examines the criteria for assigning electron rearrangements along the intrinsic reaction coordinate (IRC) leading to bond formation and breaking processes during the pyrolytic isomerization of cubane (CUB) to 1,3,5,7-cyclooctatetraene (COT) from both thermochemical and bonding perspectives. Notably, no cusp-type function was detected in the initial thermal conversion step of CUB to bicyclo[4.2.
View Article and Find Full Text PDFInvestigation of the Catalytic Properties of Aluminum Oxide (AlO) and Pyrite (FeS) Using Thermodynamic and Kinetic Parameters.
Molecules
January 2025
Institute of Organic Synthesis and Chemistry of Coal of Kazakhstan Republic, Alikhanov Str., 1, Karaganda 100012, Kazakhstan.
The kinetics of anthracene hydrogenation was studied using the method of equilibrium kinetic analysis. To determine the diffusion-kinetic characteristics, anthracene hydrogenation was performed at different temperatures (648 K, 673 K, 698 K), at a hydrogen pressure of 3 MPa in the presence of a mixture of pyrite (FeS) and aluminum oxide (AlO) taken at a ratio of 1:1. Chromatographic analysis of anthracene hydrogenation products showed the presence of 9,10-dihydroanthracene (DHA), 1,2,3,4-tetrahydroanthracene (THA), methylnaphthalene (MN), naphthalene (H) and other unidentified compounds.
View Article and Find Full Text PDFSequential catalysis enables efficient pyrolysis of food waste for syngas production.
Bioresour Technol
January 2025
Department of Mechanical Engineering, City University of Hong Kong, Kowloon 999077 Hong Kong. Electronic address:
Thermochemical conversion technologies are emerging as one of the most promising approaches to tackle food waste crisis. However, the existing techniques confront significant challenges in terms of syngas selectivity and catalyst stability. This study introduced a cost-effective Joule heating approach utilizing sequential catalysts composed of treated stainless steel (SS) and biochar to optimize syngas production from food waste.
View Article and Find Full Text PDFDFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants.
J Mol Model
January 2025
Department of Chemistry, Military Institute of Engineering, Praça General Tibúrcio 80, Rio de Janeiro, Brazil.
Context: Nitrocellulose, widely used in energetic materials, is prone to thermal and chemical degradation, compromising safety and performance. Stabilizers are molecules used in the composition of nitrocellulose-based propellants to inhibit the autocatalytic degradation process that produces nitrous gases and free nitric acids. Curcumin, (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, known for its antioxidant properties and a potential green stabilizer, was investigated using Density Functional Theory (DFT) focusing on its interaction with nitrogen dioxide.
View Article and Find Full Text PDFQuick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry.
J Chem Inf Model
January 2025
Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States.
Electronic structure calculations in enzymes converge very slowly with respect to the size of the model region that is described using quantum mechanics (QM), requiring hundreds of atoms to obtain converged results and exhibiting substantial sensitivity (at least in smaller models) to which amino acids are included in the QM region. As such, there is considerable interest in developing automated procedures to construct a QM model region based on well-defined criteria. However, testing such procedures is burdensome due to the cost of large-scale electronic structure calculations.
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!