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ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions.
J Mol Model
December 2024
Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Krakow, Poland.
Context: The interpretation of ETS-NOCV for typical covalent and dative-covalent chemical bonds is presented and compared with that for halogen bonds. Possible tuning of the strength of halogen bonding is considered, first by applying an electric field (modeled by the point charges or the electric field vector), and then by constructing a model transition-metal complex with enhanced strength of halogen bonding. For all the systems, the ETS-NOCV picture is supplemented by the analysis of the deformation in molecular electrostatic potential (ΔMEP).
View Article and Find Full Text PDFBenchmark Ab Initio Mapping of the F + CHClI S2 and Proton-Abstraction Reactions.
J Phys Chem A
December 2024
MTA-SZTE Lendület "Momentum" Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Szeged H-6720, Hungary.
Article Synopsis
- The studies of gas-phase S2 reactions have enhanced our understanding of basic chemical processes and their mechanisms, providing deep insights into chemical dynamics.
- This research focuses on the reactions involving fluorine and CHClI, using advanced computational methods to explore different reaction pathways and their associated energies.
- Findings indicate that additional halogenation of CHY alters reaction dynamics, making certain reaction pathways more favorable and reducing the prominence of the classic backside attack mechanism in favor of other processes like halogen-bonded complex formation.
Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry.
ChemSusChem
November 2024
Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Department of Advanced Materials and Polymers: Physics, Chemistry and Technology, University of the Basque Country UPV/EHU, Av. Tolosa 72, 20018, San Sebastián, Spain.
Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen-containing compounds appear as reactants, products and/or electrolytes in electrochemical reactions, and ionic effects are currently an active area of research, it is important to evaluate the accuracy of DFT for halogen thermochemistry. Herein, we assess the formation energies of interhalogens, hydrogen halides, diatomic and atomic halogens and their ions using six widespread functionals at the GGA, meta-GGA and hybrid levels.
View Article and Find Full Text PDFLocal Exchange Integrand: Looking into Quantum Contributions to Chemical Bonds.
J Phys Chem A
December 2024
Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, 62209 Cuernavaca, Mor, Mexico.
In this work, we present maps of the integrand of the exchange energy (,) in terms of atomic contributions. This quantity helps to improve the understanding of this quantum correction in chemical bonding. With a set of covalent and noncovalent diatomic molecules, we show that it is possible to develop useful vocabularies for identifying regions where the exchange correction removes or adds electrons predicted by the classical Coulomb term.
View Article and Find Full Text PDFQuantum Chemistry Study on Cl-Initiated Reactions of 2-Chloropropane and 2-Methylpropanoyl Halogen (Cl, Br, F): Mechanism, Kinetics, and Atmospheric Implications.
J Phys Chem A
November 2024
Institute of Catalysis for Energy and Environment, College of Chemistry and Chemical Engineering, Shenyang Normal University, Shenyang 110034, People's Republic of China.
Halogenated volatile organic compounds (HVOCs) pose significant bioaccumulative and toxicological risks, necessitating effective strategies for their removal. Here, we show, through a computational study employing density functional theory and coupled cluster methods, the detailed mechanism and kinetic properties of Cl-initiated degradation reactions of 2-chloropropane (2-CP, (CH)CHCl) and 2-methylpropanoyl halide ((CH)CHCOX, X = Cl, Br, F). The reaction rate constants of all the channels were calculated by the canonical variational transition state theory (CVT) with the correction of the small curvature tunneling effect (SCT) at 200-1000 K.
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