Thermochemistry and Kinetics of the OH- and Cl-Initiated Degradation Pathways of the HCFC-132b Atmospheric Pollutant

Article Chemistry, Physical

Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

Giorgia Ceselin et al.

Summary: This study uses quantum chemical calculations to predict the structure and spectroscopic properties of glycolic acid, and provides a comparison with experimental data, enhancing the possibility of detecting this molecule.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Chemistry, Physical

In Vitro and In Silico Vibrational-Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123

Nicola Tasinato et al.

Summary: This study investigates the structural and spectroscopic properties of trifluorothene (HFO-1123) using quantum chemical calculations. It provides insights into the vibrational dynamics and infrared spectrum of HFO-1123, which is crucial for understanding its environmental fate.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Multidisciplinary Sciences

Unexpected nascent atmospheric emissions of three ozone-depleting hydrochlorofluorocarbons

Martin K. Vollmer et al.

Summary: Global and regional atmospheric measurements and modeling are crucial in identifying and quantifying unexpected emissions of environmentally important substances. This study focuses on newly discovered HCFC-132b and updates on HCFC-133a and HCFC-31, showing global emissions trends and regional enhancements. Emissions of these compounds are most likely as intermediate by-products in chemical production pathways, with East Asia being a significant contributor to global emissions.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

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Article Chemistry, Organic

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer

Zoi Salta et al.

Summary: This paper explores the reaction mechanism between thione S-methylide and its isomers, revealing a high barrier for the conversion from thiirane to thione S-methylide. The formation of vinyl thiol is restricted by a large barrier, which explains why the reaction is only observed at high temperatures. The presence of triplet and singlet open-shell species as intermediates in the fragmentations sheds light on the preference of certain products at low temperatures.

JOURNAL OF ORGANIC CHEMISTRY (2021)

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Article Chemistry, Physical

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

Vincenzo Barone et al.

Summary: The recently developed jun-Cheap model chemistry is proposed as an effective, reliable, and parameter-free scheme for computing accurate reaction rates, particularly for astrochemical and atmospheric processes. Benchmarks with different energy barriers show that the proposed model outperforms well-known model chemistries in the absence of strong multireference contributions, achieving subchemical accuracy without empirical parameters and with affordable computer times. Test cases demonstrate that the geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used to obtain accurate reaction rates within the framework of the master equation approach based on ab initio transition-state theory.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Physical