FT-IR and FT-Raman spectroscopies and DFT calculations of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate

Sampaio, G.M.M.; Teixeira, Alexandre Magno Rodrigues; Coutinho, Henrique Douglas Melo; Sena, Diniz M.; Freire, Paulo; Caselli, P.; Gusmão, G.O.M.; Bento, Ricardo Ferreira; Silva, L.E.

doi:10.1016/j.molstruc.2012.12.058

Cited by 7 publications

(4 citation statements)

References 15 publications

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“…The works of Rao et al 8 showed that the MBCs of tetrazole derivatives ranged from 0.5 to 1 mg/mL against S. aureus and B. subtilis strains 9 , the MBC against E. coli is on the order of 6.25 mg/mL. The calculation of the MBC/MIC ratio of the products TET and OXM showed that the two products have a bactericidal effect on the strains tested.…”

Section: Determination Of Minimum Inhibitory Concentrationsmentioning

confidence: 99%

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Dioukhane

Touijer

Alami

et al. 2018

JMCS

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Section: Determination Of Minimum Inhibitory Concentrationsmentioning

confidence: 99%

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Dioukhane

Touijer

Alami

et al. 2018

JMCS

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“…and heterocyclic compounds [13,14]. Meldrum's acid derivatives also exhibit a wide spectrum of biological activities; they act as antimicrobials [15][16][17], antituberculosis agents [18], antimalarial, and antioxidants [19]. In our work, 5-aminomethylene derivatives of Meldrum's acid were synthesized by multicomponent reactions (MCRs) of Meldrum's acid, triethyl orthoformate, and different substituted aromatic amines.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization and Evaluation of Some Meldrum's Acid Derivatives as Lubricant Additives

Hussien

Al-Messri²

2023

Iraqi Journal of Science

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Aminomethylene Meldrum’s acid derivatives were synthesized by a three-component, one-pot reaction of Meldrum's acid with triethyl orthoformate and different aromatic amines. The prepared compounds were characterized using Fourier transform infrared (FT-IR), nuclear magnetic resonance (1H NMR and 13C NMR) and evaluated as anti-corrosion and anti-rust additives by blending with base lubricating oil, according to the American Society of Testing and Materials (ASTM-D130 and ASTM-D665). The blends of the synthesized compounds with the base lubricating oil showed better anti-rust and anti-corrosion effects than the base oil Blank).

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“…Additionally, the syntheses, antimicrobial and antibacterial activities, DNA and BSA binding studies and biological evaluations, of some Meldrum's acid derivatives were reported in the literature [12–14] . There are the experimental and theoretical researches on structural, spectroscopic, electronic, optical, thermal, electrochemical, biological and molecular docking investigations for some Meldrum's acid derivatives in the literature [2,5,15–19] …”

Section: Introductionmentioning

confidence: 99%

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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FT-IR and FT-Raman spectroscopies and DFT calculations of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate

Cited by 7 publications

References 15 publications

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Synthesis, Characterization and Evaluation of Some Meldrum's Acid Derivatives as Lubricant Additives

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

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