Study on optical, electrochemical and thermal properties of the Meldrum acid 5-aminomethylene derivative

Antunes, J.A.; Silva, L.E. da; Faria, J.L.B.; Toledo, T.A. de; Teixeira, Alexandre Magno Rodrigues; Ramos, R.J.; Freire, Paulo; Bento, R.R.F.

doi:10.1016/j.vibspec.2020.103188

Cited by 5 publications

(1 citation statement)

References 21 publications

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“…In addition to experimental and calculated frequencies, Table I also brings staggered frequencies. The theoretical vibrational spectra were reduced with a scale fac-tor of 0.967 to compensate for the resulting error of the vibrational disharmony and the incomplete electronic correlation of the treatment, as indicated in CCCBDB [56,57]. The DFT method was successful in predicting important bands of oleic acid, allowing the assignment of vibrational modes to Carapa guianensis Aubl.…”

Section: Calculationmentioning

confidence: 99%

Raman and FTIR spectroscopy experimental and theoretical in magnetic nanoemulsion from Carapa Guianensis Aublet

Silva,

Martins,

Ribas

et al. 2023

Rev. Mex. Fís.

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This work brings Raman and Fourier transform infrared (FTIR) spectroscopy as a proposal for a vibrational characterization of Carapa Guianensis Aublet essential oil in natura and polymerized and of magnetic nanoemulsion. Calculation of computational chemistry based on the method density functional theory with B3LYP functional and 6-311+G(d,p) base set parameters was used to obtain theoretical frequencies and vibrational signatures of the oleic acid molecule. Results of Raman and Fourier transform infrared spectroscopy confirm bands of Carapa Guianensis Aublet essential oil present in polymerized oil and magnetic nanoemulsion studied. The density functional theory method shows that the bands 1099 cm-1, 1714 cm-1 and 1812 cm-1 explain the presence of vibrational modes of oleic acid in the samples. The density functional theory brought good conformation to the chosen molecule.

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Section: Calculationmentioning

confidence: 99%

Raman and FTIR spectroscopy experimental and theoretical in magnetic nanoemulsion from Carapa Guianensis Aublet

Silva,

Martins,

Ribas

et al. 2023

Rev. Mex. Fís.

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Structural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative

et al. 2021

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The molecular structure, tautomeric forms (enol and keto), spectroscopic and electronic properties of a synthesized Meldrum's acid derivative were studied by using the experimental (SCXRD, FT‐IR, NMR and UV) and computational (DFT/B3LYP/6‐311++G(d,p) level) methods. Hirshfeld surface analysis were used to investigate the presence of inter‐molecular interactions within crystal packing. The biological activity, drug‐likeness and interactions between the target protein and the ligand compound were studied by in silico ADME and molecular docking methods. The non‐linear optical (NLO) activity of the compound was determined with static computations of dipole moment, polarizability and first‐order hyperpolarizability values. Thermo‐chemical features were theoretically analyzed for both enol forms. Comparatively with the experimental vibrational frequencies, detailed assignments and interpretations of the computed harmonic vibrational wavenumbers were carried out in PED. The certain structural form at the room temperature of the compound was analyzed by 1H‐ and 13C‐NMR chemical shift studies. The UV, HOMO and LUMO analyses were studied to research electronic properties of the compound. The nature, structure and existence of the hyper‐conjugative interaction for the O−H⋅⋅⋅O intra‐molecular hydrogen bonding in two enolic forms were investigated with Natural Bond Orbital (NBO) analysis. The reactive sites were obtained from atomic charges and Molecular Electrostatic Potential (MEP) map.

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Comparative electrochemical investigation for scheelite structured metals tungstate (MWO4 (M = Ni, Cu and Co)) nanocubes for high dense supercapacitors application

Nagavenkatesh,

Murugesan,

Sambathkumar

et al. 2024

Journal of Energy Storage

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Study on optical, electrochemical and thermal properties of the Meldrum acid 5-aminomethylene derivative

Cited by 5 publications

References 21 publications

Raman and FTIR spectroscopy experimental and theoretical in magnetic nanoemulsion from Carapa Guianensis Aublet

Raman and FTIR spectroscopy experimental and theoretical in magnetic nanoemulsion from Carapa Guianensis Aublet

Structural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative

Comparative electrochemical investigation for scheelite structured metals tungstate (MWO4 (M = Ni, Cu and Co)) nanocubes for high dense supercapacitors application

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