Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT(C56H16)

Pandey, Anoop Kumar; Dwivedi, Apoorva; Mishra, Avinash Kumar; Tiwari, Satyendra Nath; Vuai, Said; Singh, Vijay

doi:10.1016/j.jics.2022.100851

Cited by 2 publications

(2 citation statements)

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“…The vibrational analysis of polyphenolic compounds, i.e., ( I ) catechol, ( II ) caffeic acid, ( III ) gallic acid, and ( IV ) pyrogallol, has been carried by employing DFT with 6-311G/B3LYP and the IEFPCM solvent effect model with three different basis solvents, i.e., acetonitrile, methanol, and chloroform. UV–vis absorption spectra of polyphenols ( I to IV ) were computed by TD-DFT with 3-21G, 6-31G, and 6-311G basis sets at the ground-state level . For the IR vibrational analysis of compounds, DFT/B3LYP with three different basis sets, i.e., 6-31G, 6-311G, and 3-21G, was employed .…”

Section: Methodsmentioning

confidence: 99%

“…UV−vis absorption spectra of polyphenols (I to IV) were computed by TD-DFT with 3-21G, 6-31G, and 6-311G basis sets at the ground-state level. 30 For the IR vibrational analysis of compounds, DFT/B3LYP with three different basis sets, i.e., 6-31G, 6-311G, and 3-21G, was employed. 31 Various quantum chemical parameters including the energy of the lowest unoccupied molecular orbital (E LUMO ), energy of the highly occupied molecular orbital (E HOMO ), and energy gap between LUMO and HOMO (E GAP ) have been investigated.…”

Section: Methodsmentioning

confidence: 99%

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Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR Approaches

Riaz,

Parveen,

Rashid

et al. 2023

ACS Omega

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This review deals with computational study of polyphenolic compounds of medicinal importance and interest for drug development. Herein, four polyphenolic compounds comprising catechol (1), caffeic acid (II), gallic acid (III), and pyrogallol (IV) have been isolated from a medicinal specie, Fagonia indica, by applying silica gel column chromatography. These compounds were identified by using gas chromatography−mass spectrometry (GC−MS) analysis and confirmed by geometric computational analysis. According to computational results, caffeic acid has shown the highest biological activation due to higher chemical softness, electronegativity (χ (eV) = −648.644), and electrostatic potential value (−8.424 × 10 −2 to +8.424 × 10 −2 ), while smaller values of chemical potential (−0.269), E LUMO (−0.080), and energy gap (ΔE = 0.149). The Mulliken atomic charges were calculated by using DFT/B3LYP with basis set 6-311G for the determination of active sites. The oxygen atom of catechol showed highest nucleophilic characteristic with a more negative charge (08 = −0.695), and pyrogallol indicated a strong electrophilic center at C14 = 0.415 with a higher positive charge. Moreover, UV−visible absorption spectra and a detailed study of vibrational frequencies for all phenolic compounds by employing the DFT approach with 3-21G, 6-31G, and 6-311G basis sets at the ground-state level showed the great agreement with experimental results. ANOVA has been applied to validate the theoretical data. Results suggest that compounds I− IV are suitable in diverse fields.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%