FT‐Raman, FT‐IR spectral and DFT studies on 6, 8‐dichloroflavone and 6, 8‐dibromoflavone

Erdoğdu, Y.; Ünsalan, Ozan; Güllüoğlu, M.T.

doi:10.1002/jrs.2520

Cited by 39 publications

(20 citation statements)

References 13 publications

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“…FT‐IR and FT‐Raman spectra of 6,8‐dichloroflavone and 6,8‐dibromoflavone were presented by Erdogdu et al . and analyzed using the model chemistry DFT/B3LYP/6‐31++G(d,p) . The Raman and/or IR spectra of gaseous, liquid and solid dimethylsilylisocyanate, (CH 3 ) 2 Si(H)NCO, were recorded by Guirgis et al .…”

Section: Vibrational Studies In Chemistrymentioning

confidence: 99%

Recent advances in linear and nonlinear Raman spectroscopy. Part V

Nafie

2011

J Raman Spectroscopy

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Section: Vibrational Studies In Chemistrymentioning

confidence: 99%

Recent advances in linear and nonlinear Raman spectroscopy. Part V

Nafie

2011

J Raman Spectroscopy

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“…The assignments of the computed vibrational frequencies were provided in potential energy distribution (PED) via VEDA 4 software ,. The many researchers in the literature were used from VEDA4 program to assign vibrational frequencies …”

Section: Computational Proceduresmentioning

confidence: 99%

4‐[(1, 3‐Dioxoisoindolin‐2‐yl)methyl]benzenesulfonamide: Full Structural and Spectroscopic Characterization and Molecular Docking with Carbonic Anhydrase II

et al. 2018

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The structural, spectral, electronic, thermodynamic and nonlinear optical features of 4-[(1, 3-dioxoisoindolin-2-yl)methyl] benzenesulfonamide were investigated using experimental and theoretical methods. Experimental characterization was carried out via FT-IR, Raman, carbon-13 and proton NMR chemical shifts and UV-Vis. spectroscopic techniques. The molecular electronic structure computations were done with DFT/B3LYP method using the 6-311 + + G(2d,2p) basis set. VEDA4 software was used to analyze in PED (potential energy distribution) to vibrational profile of computed harmonic frequencies.Hirshfeld surface analysis was performed to determine interactions in crystal packing of the compound. Additionally, the highest occupied molecular orbitals (HOMOs), lowest unoccu-pied molecular orbitals (LUMOs), nonlinear optical (NLO) analysis, molecular electrostatic potential (MEP and ESP) surfaces and thermochemical properties were studied with theoretical computational method. The localization contributions on the defined molecular groups of molecular orbitals in the electronic transitions were investigated. Enzyme-ligand interactions of 4-[(1, 3-dioxoisoindolin-2-yl)methyl]benzenesulfonamide with carbonic anhydrase II were investigated by molecular docking analysis. The experimental and calculated structural and spectroscopic data were compared with each other. The correlation between computed results and experimental records is in a good harmony. Computational proceduresThe structural optimization, vibrational frequencies, 1 H and 13 C NMR chemical shifts, UV-Vis. spectroscopic analysis, HOMO-LUMO studies, molecular electrostatic potential (MEP, ESP and MEP contour) mapping, nonlinear optical features and thermochemical features of the title molecule were investigated with B3LYP functional [12,13] in DFT method at the 6-311 + + G(2d,2p) [a] Dr.

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“…NBO analysis NBO gives the most suitable 'natural Lewis structure' because all orbitals include the highest possible percentage of the electron density (ED). NBOs deliver an accurate method for studying intra and intermolecular interaction as well as charge transfer or conjugative interaction in different molecular systems [60]. The value of E (2) shows the strength of interaction in between electron donors and electron acceptors, i.e., As the value of E (2) increases the strength of interaction increases and vice-versa.…”

Section: Other Modes Of Vibrationmentioning

confidence: 99%

Structural, IR spectra NBO, TDDFT, AIM calculation, biological activity and docking property of [1,2,4]-triazolo[3,4-b][1,3,4] thiadiazole

Pandey¹,

Shukla

Singh

et al. 2018

Egyptian Journal of Basic and Applied Sciences

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In this paper a complete quantum chemical study of [1,2,4]-triazolo [3,4-b][1,3,4] thiadiazole has been done with the combination of DFT/B3LYP method and 6-311G(d, p) basis set. The vibrational assignments are calculated with the help of PED. By using quantum theory of atoms in the molecule (QTAIM) we have calculated topological parameters at BCP point by which the nature of several intermolecular hydrogen bondings are studied. Electronic properties are calculated with the help of HOMO-LUMO plot. Chemical active sites of title molecule are described by FF, chemical hardness, chemical softness etc. UV spectra are calculated with the help of TDDFT using optimized parameters. NBO analysis gives idea about transfer of charge between bonding and antibonding electrons. Biological activity analysis suggests that the molecule can be used in anti-inflammatory drugs to explore new drugs. The molecule is docked with MBNL1 receptor with the help of Swiss-Dock online server with Full fitness score of À541.58 a.u.

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FT‐Raman, FT‐IR spectral and DFT studies on 6, 8‐dichloroflavone and 6, 8‐dibromoflavone

Cited by 39 publications

References 13 publications

Recent advances in linear and nonlinear Raman spectroscopy. Part V

Recent advances in linear and nonlinear Raman spectroscopy. Part V

4‐[(1, 3‐Dioxoisoindolin‐2‐yl)methyl]benzenesulfonamide: Full Structural and Spectroscopic Characterization and Molecular Docking with Carbonic Anhydrase II

Structural, IR spectra NBO, TDDFT, AIM calculation, biological activity and docking property of [1,2,4]-triazolo[3,4-b][1,3,4] thiadiazole

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