A combined experimental and theoretical analysis on molecular structure and vibrational spectra of 2,4-dihydroxybenzoic acid

Tao, Yaping; Han, Liang; Han, Yu; Liu, Zhaojun

doi:10.1016/j.saa.2014.08.151

Cited by 29 publications

(7 citation statements)

References 35 publications

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“…The OeH stretching vibrations are sensitive to hydrogen bonding. The non-hydrogen bonded or free hydroxyl groups gives peak in the 3550e3600 cm À1 region, whereas the existence of hydrogen bonding tends to reduce the OeH stretching band to 3200e3550 cm À1 region [21,29]. In present study, a strong band locating at 3371 cm À1 in FT-IR spectrum is attributed to the OeH stretching vibrations.…”

Section: Oeh Vibrationssupporting

confidence: 48%

Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Tao

Han

et al. 2016

Journal of Molecular Structure

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Section: Oeh Vibrationssupporting

confidence: 48%

Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Tao

Han

et al. 2016

Journal of Molecular Structure

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“…The electrostatic potential (ESP) is a very convenient descriptor for understanding sites of electrophilic and nucleophilic reactions and intermolecular interactions [36][37][38]. Figure 7 provides the ESP-mapped vdW surface and surface extrema.…”

Section: Electrostatic Potential Surface and Frontier Molecular Orbitmentioning

confidence: 99%

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

et al. 2020

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Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. The dispersion energy dominates in crystal packing. To better understand the properties of matc, electrostatic potential (ESP) and frontier molecular orbitals (FMO) were also calculated and discussed. Experimental and calculation results suggested that amino and carboxyl groups can participate in various inter- and intra-interactions.

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“…The electrostatic potential (ESP) on molecular van der Waals (vdW) surface is a major parameter for describing regions responsible for hydrogen bonding interactions as well as potential electrophilic and nucleophilic sites in a molecule [42,43] . In the 3D ESP plot van der Waals (vdW) surface along with the surface minima and maxima is shown in Fig.…”

Section: Electrostatic Potential Analysismentioning

confidence: 99%

Structural and Spectral characterization, Topological study and activity prediction of antiviral (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol against SARS-CoV-2 Main Protease

Eşme

2021

Preprint

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The (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol was deliberated by Ultraviolet-Visible (UV-Vis) and Fourier Transform Infrared (FT-IR) spectroscopy techniques. Hirshfeld surface analysis was performed to analyze the contribution of intermolecular contacts in crystal structure of the studied Schiff base ligand. The plots of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the electrostatic potential (ESP) were used to research the nucleophilic and electrophilic attack sites for the Schiff base ligand. According to the ESP analysis, the electrophilic reactivity was mainly found in nitro and hydroxy groups attached to phenyl rings, while the nucleophilic attack was more concentrated on hydrogen atoms. Major contributions from molecular orbitals to the electronic transitions computed according to the time-dependent DFT (TD-DFT) method were investigated using chloroform as a solvent. The topological parameters; electron density, Laplacian of electron density, kinetic energy, electron potential energy density, total electron energy density, ellipticity, hydrogen bond energy at the bond critical points have been evaluated. The compound was docked into the severe acute respiratory syndrome coronavirus 2, including a 3-chymotrypsin-like protease receptor's active site with the PDB ID 6LU7. The Schiff base ligand exhibited a good activity against coronavirus main protease receptor with 6LU7 protein as compared with Chloroquine, Favipiravir, and Remdesivir with −4.68 kcal/mol value of the binding energy.

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A combined experimental and theoretical analysis on molecular structure and vibrational spectra of 2,4-dihydroxybenzoic acid

Cited by 29 publications

References 35 publications

Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

Structural and Spectral characterization, Topological study and activity prediction of antiviral (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol against SARS-CoV-2 Main Protease

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