We have studied the intra- and intermolecular hydrogen transfer in a crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by means of an embedded cluster method and density functional theory (DFT). We found that, even though both of these materials have similar amino- and nitro- functional groups and layered crystalline structures, there are important differences in the mechanisms of hydrogen transfer. In particular, our calculations suggest that the proton migration from an amino-group to a nitro-group of the same molecule is a feasible process in TATB but not in DADNE. At the same time, we have found that no intermolecular hydrogen transfer occurs in either molecular crystal. These results imply that the activation of the decomposition reactions proceeds via different paths in these two materials.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp800930d | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Photophysical Properties, Fluorescence Quenching of Metformin Hydrochloride by Caffeine, and its Docking with the AMP-activated protein kinase receptor.
J Fluoresc
January 2025
Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, PO Box 1888, Adama, Ethiopia.
In this research, the photophysical properties of metformin hydrochloride (MF-HCl) were studied using spectroscopic and molecular docking techniques. The interaction between metformin hydrochloride and caffeine is essential for understanding the pharmacokinetics of metformin, particularly in populations with high caffeine consumption. Metformin is a first-line medication for managing type 2 diabetes, while caffeine is a widely consumed dietary stimulant.
View Article and Find Full Text PDFEngineered enzymes for enantioselective nucleophilic aromatic substitutions.
Nature
January 2025
Manchester Institute of Biotechnology, The University of Manchester, Manchester, UK.
Nucleophilic aromatic substitutions (SAr) are amongst the most widely used processes in the pharmaceutical and agrochemical industries, allowing convergent assembly of complex molecules through C-C and C-X (X = O, N, S) bond formation. SAr reactions are typically carried out using forcing conditions, involving polar aprotic solvents, stoichiometric bases and elevated temperatures, which do not allow for control over reaction selectivity. Despite the importance of SAr chemistry, there are only a handful of selective catalytic methods reported that rely on small organic hydrogen-bonding or phase-transfer catalysts.
View Article and Find Full Text PDFMechanistic insight into multiple effects of copper ion on the photoreactivity of dissolved organic matter.
J Hazard Mater
January 2025
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Sunlight irradiation of dissolved organic matter (DOM) in surface water results in the production of photochemically produced reactive intermediates (PPRIs). This process is inevitably influenced by co-existing metal ions in aquatic environments; However, the underlying mechanism remains unclear. In this study, the effect of co-existing copper ion (Cu) on PPRIs produced by irradiation of DOM was systematically investigated, because Cu is a typical redox transient cation and has strong affinity to DOM.
View Article and Find Full Text PDFInterface engineering of hollow Janus-structured NiCoP/P-MoS heterojunction as self-supported electrode enables boosted alkaline hydrogen evolution reaction.
J Colloid Interface Sci
January 2025
School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an 710049 China. Electronic address:
Transition metal phosphorus (TMPs) and sulfides have attracted extensive attention as important candidates to replace noble metal-based hydrogen evolution (HER) catalysts. However, the insufficient specific surface area, low conductivity and easy detachments from electrode seriously affect the HER catalytic activity and stability. Herein, a novel self-supported hollow Janus-structured NiCoP/P-MoS heterojunction is designed on carbon cloth (CC) as high-performance electrocatalyst for alkaline HER.
View Article and Find Full Text PDFRapid Synthesis of Carbon-Supported Ru-RuO₂ Heterostructures for Efficient Electrochemical Water Splitting.
Adv Sci (Weinh)
January 2025
Department of Chemistry and Biochemistry, University of California, 1156 High Street, Santa Cruz, California, 95064, USA.
Development of high-performance electrocatalysts for water splitting is crucial for a sustainable hydrogen economy. In this study, rapid heating of ruthenium(III) acetylacetonate by magnetic induction heating (MIH) leads to the one-step production of Ru-RuO₂/C nanocomposites composed of closely integrated Ru and RuO₂ nanoparticles. The formation of Mott-Schottky heterojunctions significantly enhances charge transfer across the Ru-RuO interface leading to remarkable electrocatalytic activities toward both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in 1 m KOH.
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!