Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(5)

Published: April 19, 2024

Language: Английский

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Local vibrational mode theory meets graph theory: Complete and non-redundant local mode sets

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 849, P. 141416 - 141416

Published: June 12, 2024

This Frontiers Article introduces a unique perspective on the well-established concept of completeness in chemically meaningful set non-redundant local vibrational modes. By utilizing graph theory, we demonstrate how this naturally arises when Euler's theorem is fulfilled molecular graphs tree, cycle, and polyhedral types. significantly advances our understanding topology, leading to new interpretation for deriving such set. A key aspect mode theory decomposition normal modes into contributions, which provides powerful approach analyzing spectra. however requires complete modes, as demonstrated IR spectra both non-zwitterionic zwitterionic forms glycine, cubane perfluorocubane pair, Ar–benzene dimer. The mathematical put test by applying counting formulas sets series organic molecules with increasing complexity.

Language: Английский

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Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(7)

Published: June 18, 2024

Abstract Context The efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent reprocessing and reuse is an essential effort toward minimization long-lived radioactive waste. N-substituted amides Schiff base ligands are propitious candidates, where occurs via complexation with the moiety. In this study, we extensively probed chemical bonding in various complexes, utilizing local vibrational modes theory alongside QTAIM NBO analyses. We focused on (i) assessment equatorial O-U N-U bonding, including question chelation, (ii) how strength axial U $$=$$ = O bonds moiety changes upon complexation. Our results reveal that uranium-ligand interactions correlates their covalent character charge donation N lone pairs into vacant uranium orbitals. also found inverse relationship between ligand uranium-oxygen bond. summary, our study provides valuable data a strategic modulation amide towards maximization extraction. Method Quantum chemistry calculations were performed under PBE0 level theory, paired relativistic NESCau Hamiltonian, currently implemented Cologne2020 (interfaced Gaussian16). Wave functions expanded cc-pwCVTZ-X2C basis set Dunning’s cc-pVTZ remaining atoms. For properties, utilized package LModeA analyses, AIMALL calculations, 7.0 Graphical abstract

Language: Английский

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Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions

Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: 46(1)

Published: Nov. 28, 2024

The chemical bond is a fundamental concept in chemistry, and various models descriptors have evolved since the advent of quantum mechanics. This study extends overlap density its topological (OP/TOP) to multiconfigurational wavefunctions. We discuss comparative analysis OP/TOP using CASSCF DCD-CAS(2) wavefunctions for diverse range molecular systems, including X-O bonds X-OH (XH, Li, Na, H

Language: Английский

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Extraction of uranyl from spent nuclear fuel wastewater via complexation - a local vibrational mode study

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: March 19, 2024

The efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent reprocessing and reuse in the cycle is an essential effort towards minimization long-lived radioactive waste. N-substituted amides Schiff base ligands are propitious candidates, where occurs via complexation with moiety. In this study, we utilized local vibra- tional modes theory, paired QTAIM NBO analyses, to explore chemical bonding nitrate, two picolinamide, one base, three diamide complexes. major focus was on (i) assessment equatorial uranyl-ligand O-U N-U bonding, includ- ing question chelation, (ii) how strength axial uranium oxygen U=O bonds moiety change upon complexation. Our results reveal that uranium-ligand interactions correlates their covalent character charge donation O N lone pairs into vacant orbitals. We also found inverse relationship between ligand uranium-oxygen bond. summary, our study provides valuable data a strategic modulation amide maximization extraction. Methods: Quantum chemistry calculations were performed PBE0 level relativistic effects accounted NESCau Hamiltonian, implemented Cologne2020, interfaced Gaussian16. use cc-pwCVTZ-X2C basis set Dunning’s cc-pVTZ remaining atoms. Uranium-ligand analyzed LModeA (local vibrational mode analysis), AIMALL (QTAIM 7.0 f(NBO analysis.

Language: Английский

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Local Vibrational Mode Theory Meets Graph Theory: Complete and Non-Redundant Local Mode Sets

Published: Jan. 1, 2024

This Frontiers Article introduces a unique perspective on the well-established concept of completeness in chemically meaningful set non-redundant local vibrational modes. By utilizing graph theory, we demonstrate how this naturally arises when Euler's theorem is fulfilled molecular graphs tree, cycle, and polyhedral types. A key aspect our mode theory decomposition normal modes into contributions, providing comprehensive analysis spectra. however requires complete Our new tested for series organic molecules with increasing complexity.

Language: Английский

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Thiabendazole: Fumaric acid as a case study on the salt cocrystal continuum: A local vibrational mode perspective

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: unknown, P. 141772 - 141772

Published: Nov. 1, 2024

Language: Английский

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