Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-<i>3H</i>-quinazolin-4-one

Sert, Yusuf; Ucun, Fatih; El‐Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.

doi:10.1155/2016/5396439

Cited by 20 publications

(5 citation statements)

References 56 publications

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“…The investigation reported here involves the synthesis, experimental and theoretical vibrational analysis of ( E )-1-(4-methoxyphenyl)-5-methyl- N ′-(3-phenoxybenzylidene)-1 H -1,2,3-triazole-4-carbohydrazide ( 2 ) as a continuation of our work in the field [ 20 , 21 , 22 , 23 ]. Of particular interest is the agreement between the theoretical results obtained and the experimental data.…”

Section: Introductionmentioning

confidence: 99%

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

et al. 2022

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The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.

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Section: Introductionmentioning

confidence: 99%

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

et al. 2022

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“…For heteronuclear aromatic compounds, the CC stretching vibrational bands were observed the narrow ranges of 1,600–1,585 and 1,500–1,400 cm −1 . [ 26,28 ] In this study, the CC stretching vibrations in the ring were theoretically found at 1,565, 1,542, 1,274, 1,264, 1,026, and 1,024 cm −1 with the aforementioned computational method. These stretching modes were assigned at 1,582/1,568, 1,532/1,549, 1,300/1,285 (for two band), and 1,038/1,025 cm −1 (for two band) in the FT‐IR/Laser‐Ra spectrum, respectively.…”

Section: Resultsmentioning

confidence: 84%

Structural, spectral, electronic, and molecular docking investigations on N,N‐dimethyl‐2‐[(1E)‐({[(methylsulfanyl)methanethioyl]amino}imino)methyl]aniline

Alpaslan

Sert

Sohtun

et al. 2021

J Chinese Chemical Soc

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In this research, a joint theoretical and experimental investigation was performed on the structural and spectral data (FT‐IR, Laser‐Raman, NMR, and UV–vis) of N,N‐dimethyl‐2‐[(1E)‐({[(methylsulfanyl)methanethioyl]amino}imino)methyl]aniline molecule. The theoretical electronic structure analyses were fulfilled by the density functional theory at the B3LYP level with the 6‐311++G(d,p) basis set in the gas phase of the isolated compound at the ground state. The vibrational works were analyzed in terms of potential energy distribution analysis to make the assignments of fundamental vibrational frequencies and the assigned modes of the title compound were compared with the reported experimental vibrational data. Later, Hirshfeld surface analysis over crystalline structure of the title compound was made to define the possible inter‐molecular interactions. In addition, the HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), UV–vis, and molecular electrostatic potential analyses were done. The molecular docking investigation was done in order to analyze the presence of interactions between the title ligand compound and the receptor protein 2VN0.

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“…Besides, the C-C stretching modes and C-C-C ring vibration bands have been found in the ranges from 1600 cm -1 to 1585 cm -1 and 1500 cm -1 to 1400 cm -1 [34,35]. At the same time, the other aromatic stretching mode of C-N bands in the side chains always occurs with the other aromatic stretching bands and bending modes together.…”

Section: Resultsmentioning

confidence: 99%

A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

Karaboğa

2023

Journal of New Results in Science

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This study has identified the characteristic behaviors of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT) based on Becke’s three-parameter hybrid exchange functional combined with Lee-Yang-Parr non-local correlation function (HF/B3LYP and DFT/B3LYP) at 6-311G++(d,p) level of theory for the first time. On this basis, the optimized molecular structures, some thermodynamic features at 300 K, function groups of structures, charge distributions-dipole moments, molecular charge transfer regions, spectroscopic characteristic properties, vibrational frequencies, nuclear magnetic resonance chemical shifts of 13C-NMR and 1H-NMR spectra, and corresponding vibrational assignments have been investigated in detail. Comparisons between some experimental findings and theoretical results are performed to test the reliability of the calculation method preferred in the study. The comparison results in high correlation parameters such as R2 =0.976 and R2 =0.985 for the molecular structures and vibrational frequencies in the DFT and HF calculation levels, respectively. Moreover, the obtained vibrational frequencies and calculated results are in good agreement with the experimental data. Additionally, the simulations of highest/lowest occupied/unoccupied molecular orbital (HOMO and LUMO), molecular electrostatic potential (MEP), and electrostatic potential (ESP) maps have shown that there appear strong non-uniform intra-molecular charge distributions (ICT), electron engagements, lone pairs of electrons, π-π* conjugative effects based on the bond weakening, and intermolecular hydrogen bonding in the compound. Correspondingly, the molecule with the electrophilic reactive and nucleophilic regions has been noted to exhibit kinetical chemical stability. All the discussions have been confirmed by means of the findings of optimized molecular structures and vibrational frequencies belonging to the molecule.

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Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

Cited by 20 publications

References 56 publications

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

Structural, spectral, electronic, and molecular docking investigations on N,N‐dimethyl‐2‐[(1E)‐({[(methylsulfanyl)methanethioyl]amino}imino)methyl]aniline

A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

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