Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO–LUMO analysis

Arjunan, V.; Santhanam, R.; Sakiladevi, S.; Marchewka, M.K.; Mohan, S.

doi:10.1016/j.molstruc.2013.01.014

Cited by 49 publications

(5 citation statements)

References 47 publications

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“…Moghaddam et al [44] assigned C=O stretching absorption in the region of 1744 cm −1 to 1717 cm −1 for 3-benzyl-2H-pyrano3,2-chromene-2,5(6H)-dione. In 4-hydroxy-1-thiocoumarin, the C=O stretching was found to be present at 1701 cm −1 [43]. In the present study, chromene (C=O) bond stretching vibration was observed at 1708 cm −1 experimentally [18], while it has been calculated at 1722 cm −1 for B3LYP and at 1767 cm −1 for HF.…”

Section: C=o and C-o Vibrationscontrasting

confidence: 39%

“…The carbonyl group vibrations give rise to characteristic bands in vibration spectra and the characteristic frequency used to study a wide range of compounds. The intensity of these bands can increase owing to conjugation or formation of hydrogen bonds [43]. Moghaddam et al [44] assigned C=O stretching absorption in the region of 1744 cm −1 to 1717 cm −1 for 3-benzyl-2H-pyrano3,2-chromene-2,5(6H)-dione.…”

Section: C=o and C-o Vibrationsmentioning

confidence: 99%

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Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

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Section: C=o and C-o Vibrationscontrasting

confidence: 39%

Section: C=o and C-o Vibrationsmentioning

confidence: 99%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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“…[ 67 ] Hydrogen bonds and other weak bonds are considered by the diffuse function in the calculation performed using the B3LYP and a standard basis set. [ 68 ] There are significant interactions between the energies of the donor and the acceptor, and table S4 below represents these interactions. [ 69 ] Bonding LP(3)O17, LP(2)O18, and LP(2)O17 to antibonding *(N16‐O18), *(N16‐O17), and *(N16‐O18), respectively, results in the highest stabilization energies, with values of 160.46, 19.39, and 19.5, and corresponding occupancy values of 1.44523, 1.89583, and 1.89989.…”

Section: Resultsmentioning

confidence: 99%

Section: Nbo Analysismentioning

confidence: 99%

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

Diya,

Unni,

Rajimon

et al. 2023

Vietnam Journal of Chemistry

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The compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine was synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared with the experimental and simulated methods. The compound prepared was optimized using the DFT method employing the basis set B3LYP / cc‐pVDZ. The simulated spectra appeared to be in accordance with the experimental one. The HOMO‐LUMO orbitals and MEP are calculated with the same basis set; the study is chiefly forcasted to the biological activity of the synthesized compound. The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool. The molecular docking analysis was accomplished against the protein (3RW9) of Spermidine dehydrogenase inhibitor employing the software Auto‐dock.

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“…In this continuation, we have focused on these properties. DFT has broad spectrum to study hydrogen bonding, chemical reactivity, and electronic properties of pharmaceutical compounds [7][8][9]. AIM study reveals hydrogen bonding (H-bonding) whereas molecular docking explains the binding of drugs molecule with the target protein.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

2020

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This study aims to explore the structural and chemical behavior of sitagliptin using density functional theory (DFT). The chemical reactivity has been studied in terms of MEP, HOMO-LUMO energy gap, Hirshfeld charge, and global and local reactivity descriptors. Thermodynamic parameters like entropy, enthalpy and specific heat capacity and, nonlinear optical (NLO) properties have been analysed. Higher value of the first hyperpolarizability than that of urea show its potential use as NLO material. Intra-molecular Hydrogen bonding and topological parameters at the bond critical point (BCP) of title molecule have been studied by using the quantum theory of atoms in molecules (QTAIM) approach. The bond of 2.3777 Å between H42…N11 is noticed to be strongest one. The pharmacological behavior and protein-ligand interaction of the title molecule have been investigated in terms of drug-likeness and molecular docking which motivates that the amine and carbonyl group bind with the amino acid of the protein.

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Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO–LUMO analysis

Cited by 49 publications

References 47 publications

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

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