Взаємодія Валіну З Молекулами Води: Дослідження Методами DFT Та Раманівської Спектроскопії

Jumabaev, А.; Holikulov, Utkirjon; Hushvaktov, H.; Absanov, А.; Булавин, Л. А.

doi:10.15407/ujpe67.8.602

Cited by 13 publications

(4 citation statements)

References 31 publications

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“…L-asparagine geometry was optimised using the DFT approach in the Gaussian 09W programme [24]. The DFT approach, particularly with the B3LYP hybrid functional, has been successfully used to calculate molecules energies and numerous physicalchemical properties [12,25]. In this study, we used the B3LYP functional and the 6-311++G(d,p) basis set, which includes diffusion and polarisation functionals.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

“…It can provide information about the physical-chemical properties of molecular systems, such as size, shape, charge density, and chemical reactivity properties. It is also used to explain electrophilic and nucleophilic reactions and to study hydrogen bonding [12]. Fig.…”

Section: Iii3 Molecular Electrostatic Potential (Mep) Of Surfacementioning

confidence: 99%

“…The quantum theory atoms in molecules (QTAIM) is one of the effective methods for studying intra-and intermolecular hydrogen bonds in molecular systems [12,25]. The presence of a bond critical point (BCP) between the hydrogen atoms of the donor group and the acceptor atom, which are linked by the related bond path, is associated with the formation of hydrogen bonds.…”

Section: Iii5 Qtaim Rdg Nci and Elfanalysismentioning

confidence: 99%

“…Basically, they are the neutral form (H 2 N-CHR-COOH) with the most stable structure in the isolated system, that is, for the gas phase [7][8][9][10]. However, they have a zwitterionic structure ( + H 3 N-CHR-COO -) as a result of the transfer of the proton from the carboxyl group to the amino group in the crystal phase and in polar solvents [11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

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Structural, electronic and vibrational properties of L-asparagine

Holikulov

2023

УФЖ

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In this work, the structural, electronic, and vibrational properties of L-asparagine were studied using Raman spectroscopy and density functional theory (DFT) calculations. The molecular geometry of zwitterionic L-asparagine (ZWASN) was optimized based on the B3LYP/6-311++G(d,p) basis set. Intramolecular H-bonding in zwitterionic L-asparagine was analyzed using surfaces molecular electrostatic potential (MEP), quantum theory atoms in molecules (QTAIM), reduced density gradient (RDG), non-covalent interaction (NCI), and electron localized functions (ELF) methods. Mulliken atomic charge distribution, HOMO-LUMO energy gap, and other electronic properties were also calculated. Experimental Raman spectra were recorded and interpreted using PED techniques.

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Section: Experimental and Computational Detailsmentioning

confidence: 99%

Section: Iii3 Molecular Electrostatic Potential (Mep) Of Surfacementioning

confidence: 99%

Section: Iii5 Qtaim Rdg Nci and Elfanalysismentioning

confidence: 99%