Vibrational and computational analysis for molecular structure properties of N-(2-(trifluoromethyl)phenyl)acetamide: Density functional theory approach

Aayisha, S.; Devi, T. S. Renuga; Janani, S.; Muthu, S.; Raja, M.; Raajaraman, Br.

doi:10.1080/00387010.2019.1678175

Cited by 16 publications

(12 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The molecule 5TDOP has a molecular formula C 17 H 16 ClNO with a molecular weight of 285.768 g/mol. Potential Energy Scan analysis (PES) is most successful approach for finding the molecular stability through conformation analysis [ 20 ]. The stability of 5TDOP is analyzed by PES using HF/6-31G(d,p) basis set which is given in Figure 1 .…”

Section: Resultsmentioning

confidence: 99%

“…Geometrical parameters play most significant role in theoretical investigations on organic compounds because; it is found the stability of the molecules [ 17 , 20 ]. The optimized geometrical parameters of 5TDOP is calculated by density functional theory with the help of B3LYP methods and 6-311++G(d,p) set of functions.…”

Section: Resultsmentioning

confidence: 99%

“…The Density of States graph of 5TDOP has been obtained by Multiwfn software to predict the electrical property [ 20 ] of the molecule. The band gap value that obtained in DOS is in agreement with the band gap values of UV-Vis analysis and HOMO-LUMO analysis.…”

Section: Resultsmentioning

confidence: 99%

“…The Electron Localization Function (ELF) [ 45 , 20 ] of 5TDOP has been visualized Figure 13 with the Relief map which is a green map at the top of the topology image. Relief map shows the interactive interface of every atom in 5TDOP.…”

Section: Resultsmentioning

confidence: 99%

“…Figure 12a represents the LOL due to electronegative atoms and Figure 12b represents the LOL due to whole atoms of the molecule. The Electron Localization Function (ELF) [45,20] of 5TDOP has been visualized Figure 13 (2) means energy of hyper conjugative interaction (stabilization energy). b Energy difference between donor and acceptor i and j NBO orbitals.…”

Section: Mep Lol and Elf Analysismentioning

confidence: 99%

See 4 more Smart Citations

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative

Sundaram

Muthu²,

Raja³

et al. 2020

Heliyon

View full text Add to dashboard Cite

The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The minimum energy conformer has been found by PES (Potential Energy Surface) and then the structure is optimized. Further, the structure is characterized spectroscopically by FT-IR and FT-Raman techniques to know the functional group and chemically active atoms. The geometrical parameters, PED (Potential Energy Distribution) assignments have also been reported. The electronic properties of the title compound have been explained by UV-Vis and HOMO-LUMO analyses that describe the charge transfer between the atoms of the molecule. Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) have been depicted to know the chemically active regions. The electrophilic and nucleophilic regions have been shown by Fukui functions. The Non-Linear Optics (NLO) for non-linear optical effects and the Natural Bond Orbital (NBO) for charge delocalization were studied. To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Mep Lol and Elf Analysismentioning

confidence: 99%

See 3 more Smart Citations

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative

Sundaram

Muthu²,

Raja³

et al. 2020

Heliyon

View full text Add to dashboard Cite

show abstract

Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Ali El‐Remaily,

Alzubi,

El‐Dabea

et al. 2024

Applied Organom Chemis

View full text Add to dashboard Cite

Four novel Pd (II), Cu (II), VO (II), and Ag(I) complexes were prepared from benzimidazole ligand through bidentate chelating mode. Alternative spectral and analytical tools were applied to elucidate their structural and molecular formulae. This study was extended to investigate stability and stoichiometry of complexes in solution, using standard methods. In addition, the best atomic distribution within structural forms was obtained via the density functional theory (DFT) method. This computational study fed us with significant physical characteristics for differentiation. Also, DFT/time‐dependent DFT computations were performed applying (B3LYP/6‐311++G[d,p]/aug‐cc‐pVTZ/aug‐cc‐pVTZ‐PP) level in order to investigate the electronic behavior of the compounds. These results demonstrated good agreement with the experimental data. Computational data discriminate Pd (II) complex by some physical features, which may be promising in the catalytic field. This complex was selected to play a catalytic function to synthesize 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives using microwave irradiation in a one‐pot reaction. The catalyst was selected for this application based on the history of Pd (II) complexes and the properties expected theoretically. A condensation reaction for 3‐methyl‐5‐pyrazolone, aromatic aldehyde, and 5‐aminotetrazole was carried out under mild reaction conditions by microwave irradiation. All reaction conditions were optimized among those variable Lewis acid catalysts in comparison with our new complexes. DOBPAPd catalyst displayed superiority in overall trials with high yield, short time, and green conditions (solvent H2O/EtOH). Also, the recovery of hetero catalyst was succeeded and reused by the same efficiency up to five times after that the efficiency was reduced. The mechanism of action was proposed based on the ability of Pd (II) for adding extra‐bonds over z‐axis and supported by theoretical aspects.

show abstract

Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors

Haruna

Muthu²,

Aayisha

et al. 2021

J Mol Model

View full text Add to dashboard Cite

Vibrational and computational analysis for molecular structure properties of N-(2-(trifluoromethyl)phenyl)acetamide: Density functional theory approach

Cited by 16 publications

References 34 publications

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative

Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors

Contact Info

Product

Resources

About