Structural, electronic and vibrational properties of L-asparagine

Holikulov, U.A.

doi:10.52304/.v25i1.405

Cited by 2 publications

(1 citation statement)

References 25 publications

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“…The energy difference between HOMO and LUMO is the energy gap, and it plays an important role in chemical stability. Also, this energy gap (HOMO-LUMO) is used to display the intramolecular charge transfer, kinetic polarisation, and electronic spectra of a molecule or molecular system [21][22][23]. Quantum chemical parameters such as global electrophilicity index, hardness, softness, electron affinity, and ionization energy can calculate using the Koopmans theorem [24].…”

Section: Iii3 Frontier Molecular Orbital (Fmo) Analysismentioning

confidence: 99%

Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

Jumabaev,

Absanov,

Khudaykulov

et al. 2024

УФЖ

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In this work, on the example of butyl acetate, the nature of intermolecular interactions was studied using vibrational spectroscopy (Raman and FTIR) and non-empirical calculations. The geometric structures of the most stable dimer and trimer aggregates of butyl acetate were optimized using the Density Functional Theory (DFT) method based on the B3LYP/6-311++G(d,p) basis set. Molecular aggregations in liquid butyl acetate were shown to be formed by dipole-dipole interactions and weak C-H…O hydrogen bonds. A potential energy distribution (PED) analysis was performed for the butyl acetate molecule, and experimental and calculated frequencies were found to be in good agreement. Frontier molecular orbitals such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the butyl acetate molecule were analyzed.

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Section: Iii3 Frontier Molecular Orbital (Fmo) Analysismentioning

confidence: 99%

Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

Jumabaev,

Absanov,

Khudaykulov

et al. 2024

УФЖ

View full text Add to dashboard Cite

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Raman Scattering Spectra and DFT Computational Analyzes of Intermolecular Interactions in Trifluoroacetic and Its Solutions

et al. 2023

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In this work, the mechanisms of molecular clusters formation in liquid trifluoroacetic acid were studied using Raman scattering spectra in different solutions. The polarized components of Raman scattering spectra corresponding of the C=O, O–H stretching bands of pure trifluoroacetic acid consist of three broad bands at 1734, 1754, and 1800 cm−1 with different depolarization ratios. When the acid is strongly dissolved in acetonitrile, the 1800 cm−1 spectral band belonging to the C=O band remains. The intermolecular interactions in the formation of trifluoroacetic acid monomer, dimer, and trimer, as well as clusters with water [CF3COOH + (H2O)n, n = 1–7] and acetonitrile [CF3COOH + (CH3CN)n, n = 1–2] molecules, were analysed using the density functional theory (DFT) method.

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Structural, electronic and vibrational properties of L-asparagine

Cited by 2 publications

References 25 publications

Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

Raman Scattering Spectra and DFT Computational Analyzes of Intermolecular Interactions in Trifluoroacetic and Its Solutions

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