Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations

Khodiev, M. Kh.; Holikulov, Utkirjon; Issaoui, Noureddine; Aldossary, Omar M.; Bousiakoug, Leda G.; Лаврик, Н. Л.

doi:10.1016/j.jksus.2022.102530

Cited by 16 publications

(6 citation statements)

References 36 publications

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“…Methods such as the atoms in molecules theory (AIM) and the relevance of electron localization (ELF). [ 42 ] The departures from the exponential tendency found when s is plotted versus x for system interaction provided motivation for using the Reduced density gradient to display interacting areas. The lowered density gradient has received a lot of attention since it is required for correcting the uniform electron gas model.…”

Section: Resultsmentioning

confidence: 99%

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Vijayakumar,

Viji,

Vanasundari

et al. 2023

Cryst. Res. Technol.

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The molecular structure and spectroscopic data of (2E)‐1‐(Anthracen‐9‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G(d,p) and 6‐31G+(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle are calculated with the same level of theory. The intramolecular charge transfer is calculated by means of natural bond orbital analysis (NBO). Besides, the molecular electrostatic potential (MEP), HOMO ‐ LUMO, Fukui functions, RDG and ELF are performed. The biological effect is made on the basis of prediction of molecular docking results.

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Section: Resultsmentioning

confidence: 99%

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Vijayakumar,

Viji,

Vanasundari

et al. 2023

Cryst. Res. Technol.

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“…All calculations were carried out in the Gaussian 09W program [32] using the density functional theory (DFT) approach. The DFT approach has been successfully used for calculating the energy and many physicochemical properties of molecular clusters in solution [33][34][35]. To account for intermolecular hydrogen bonding, we calculated using the three-parameter B3LYP functional of Becke, Li, Yang, and Parr and the 6-311++G(d,p) basis set, which contains diffusion and polarization functionals.…”

Section: Experimental Methodsmentioning

confidence: 99%

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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“…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%

“…Mulliken atomic charge analysis plays an important role in the use of quantum-chemical calculations to interpret the electronic structure, reactivity, dipole moment, and polarizability of a molecular system [25]. The Mulliken charge distribution for the ZWASN molecule is depicted in histogram form in Fig.…”

Section: Iii2 Mulliken Atomic Chargesmentioning

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%

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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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Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations

Cited by 16 publications

References 36 publications

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

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

Structural, electronic and vibrational properties of L-asparagine

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