Sulfamic acid (NHSOH, SFA) is supposed to play an important role in aerosol new particle formation (NPF) in the atmosphere, and its formation mainly arises from the SO-NH reaction system in which weakly bonded donor-acceptor complexes such as SO···NH and isomeric HNSO···HO have been proposed as the key intermediates. In this study, we reveal the first spectroscopic observation of HNSO···HO in two forms in a solid Ar matrix at 10 K. The major form consists of two intermolecular H bonds by forming a six-membered ring structure with a calculated dissociation energy of 7.6 kcal mol at the CCSD(T)-F12a/aug-cc-pVTZ level of theory. The less stable form resembles SO···HO in containing a pure chalcogen bond (S···O) with a dissociation energy of 7.2 kcal mol. The characterization of HNSO···HO with matrix-isolation IR spectroscopy is supported by D- and O-isotope labeling and quantum chemical calculations.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jacs.3c13127 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A novel combinatorial approach integrating experimental and computational analysis of antioxidant activity: Evaluating catechin and L-ascorbic acid in serum.
PLoS One
January 2025
Chemistry and Biochemistry, University of St. Thomas, Houston, TX, United States of America.
Cardiovascular disease (CVD) remains the leading cause of morbidity and mortality globally, with oxidative stress playing a pivotal role in its progression. Free radicals produced via oxidative stress contribute to lipid peroxidation, leading to subsequent inflammatory responses, which then result in atherosclerosis. Antioxidants inhibit these harmful effects through their reducing ability, thereby preventing oxidative damage.
View Article and Find Full Text PDFThe Properties of the Low-Lying Electronic States and Avoided Crossings of the SbP Molecule: A Theoretical Investigation Includes Spin-Orbit Coupling.
J Phys Chem A
January 2025
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
High-level multireference configuration interaction plus Davidson correction (MRCI + Q) calculation method was employed to determine the potential energy curves (PECs) of 10 Λ-S states, which come from the first and second dissociation channels of the SbP molecule, as well as 34 Ω states considering the spin-orbit coupling (SOC) effect. By solving the Schrödinger equation for nuclear motion, spectroscopic constants for the ground state XΣ and low-lying excited states were obtained and compared with experimental data. The excellent agreement indicates the reliability of our calculations.
View Article and Find Full Text PDFDefect-Induced Electron Localization Promotes D2O Dissociation and Nitrile Adsorption for Deuterated Amines.
Angew Chem Int Ed Engl
January 2025
Tianjin University, Department of Chemistry, #92, Weijin Road, Nankai District, Department of Chemistry, School of Science, Tianjin University, 300072, Tianjin, CHINA.
Electrochemical reductive deuteration of nitriles is a promising strategy for synthesizing deuterated amines with D2O as the deuterated source. However, this reaction suffers from high overpotentials owing to the sluggish D2O dissociation kinetics and high thermodynamic stability of the C≡N triple bond. Here, low-coordinated copper (LC-Cu) is designed to decrease the overpotential for the electrosynthesis of the precursor of Melatonin-d4, 5-methoxytryptamine-d4, by 100 mV with a 68% yield (Faraday efficiency), which is 4 times greater than that of high-coordinated copper (HC-Cu).
View Article and Find Full Text PDFTuning Hydrogen Binding on Ru Sites by Ni Alloying on MoO Enables Efficient Alkaline Hydrogen Evolution for Anion Exchange Membrane Water Electrolysis.
Adv Sci (Weinh)
January 2025
Division of Chemical and Material Metrology, Korea Research Institute of Standards and Science (KRISS), Daejeon, 34133, Republic of Korea.
Ruthenium (Ru)-based electrocatalysts have shown promise for anion exchange membrane water electrolysis (AEMWE) due to their ability to facilitate water dissociation in the hydrogen evolution reaction (HER). However, their performance is limited by strong hydrogen binding, which hinders hydrogen desorption and water re-adsorption. This study reports the development of RuNi nanoalloys supported on MoO, which optimize the hydrogen binding strength at Ru sites through modulation by adjacent Ni atoms.
View Article and Find Full Text PDFCopper-Catalysed Electrochemical CO2 Methanation via the Alloying of Single Cobalt Atoms.
Angew Chem Int Ed Engl
January 2025
UESTC: University of Electronic Science and Technology of China, School of Materials and Energy, Chengdu, Sichuan, 611731, Chengdu, CHINA.
The electrochemical reduction of carbon dioxide (CO2) to methane (CH4) presents a promising solution for mitigating CO2 emissions while producing valuable chemical feedstocks. Although single-atom catalysts have shown potential in selectively converting CO2 to CH4, their limited active sites often hinder the realization of high current densities, posing a selectivity-activity dilemma. In this study, we developed a single-atom cobalt (Co) doped copper catalyst (Co1Cu) that achieved a CH4 Faradaic efficiency exceeding 60% with a partial current density of -482.
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!