FT-IR, FT-Raman, UV/Vis spectra and fluorescence imaging studies on 2-(bromoacetyl)benzo(b)furan by ab initio DFT calculations

Veeraiah, A.

doi:10.1016/j.saa.2015.03.053

Cited by 9 publications

(6 citation statements)

References 45 publications

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“…The strong charge-transfer interaction through pconjugated bridge results in considerate mixing of ground-state donor and acceptor orbitals, and thus, the charge-transfer band appears in the electronic absorption spectrum. Resultantly, from the donor side of the pconjugated system, an electron density transfer is observed to its electron-withdrawing part [31].…”

Section: Resultsmentioning

confidence: 97%

DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Ali

Mansha

Asim

et al. 2018

Journal of Spectroscopy

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The study under consideration represents the computational calculations of Azo-based direct dye named p-(dimethylamino)azobenzene (DMAB) under the effect of solvents with different relative permittivities. A density functional theory (DFT) method at the B3LYP level with 6-311G++ was applied for the spectroscopic and structural analysis of the title compound. Calculations of geometric parameters (bond orders, bond lengths, and dihedral angles), electron densities, thermodynamic parameters, and orbital energies were performed for the title compound. Mulliken population analysis (MPA) as well as natural population analysis (NPA) was also performed at the B3LYP level with different solvents for finding solvent effects. In order to predict the reactivity of DMAB, molecular electrostatic potential (MESP) calculations were carried out for it. For vibrational analysis, the infrared (IR) spectra were computed for the title compound at the B3LYP/6-311G++ level in the gas phase and in different solvents with good agreement to the experimental FT-IR spectrum. The different modes of vibrations were assigned using potential energy distribution (PED). The computed Raman spectra also showed appreciable agreement with the experimental recorded Raman spectrum. The electronic absorption spectra of the title compound have been computed employing DFT/B3LYP with the 6-311G++ basis set in the gas phase and in four different solvents, that is, DMSO, ethanol, acetonitrile, and water which were compared with the experimental spectra with appreciable agreement. NBO analysis was carried out for understanding the intramolecular and intermolecular bonding of the compound and the density transfer from completely filled to unfilled orbital was found. The HOMO-LUMO energies were determined for analyzing the mechanism of intramolecular charge transfer.

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Section: Resultsmentioning

confidence: 97%

DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Ali

Mansha

Asim

et al. 2018

Journal of Spectroscopy

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“…1a 38. The products, 1a and 2a, were obtained in solid form that were non-hygroscopic and soluble in dimethyl sulfoxide (DMSO), and highly stable at room temperature, M.P = 264 ± 3.5 and 312 ± 1.7, and yield = 79% and 81% respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The vibrational frequencies were obtained in the 4000-500 cm −1 range in normal mode. [26][27][28][29]38,39 2.3.3 Determination of the molecular electrostatic potential surfaces (MEPs) of the designed 1,3,5-triazine compounds. The reactivity profile of 1,3,5-triazine compounds towards electrophiles and nucleophiles has been assessed with 3D-visual presentation by electrostatic molecular potential which was carried out at the B3LYP/6-31G/IEF-PCM (d,p) level in the gas phase.…”

Section: Computational Studiesmentioning

confidence: 99%

“…In conjugated π-orbital systems, the molecules are stabilized due to the smaller HOMO-LUMO gap because the greater mobility of π electrons increases the energy distribution throughout the molecule. [34][35][36][37] 2). Reaction Chemistry & Engineering Paper 3.2 Comparative computational and experimental characterization by various spectroscopic techniques 3.2.1 Comparative experimental and computational study by FT-IR.…”

Section: Reaction Chemistry and Engineering Papermentioning

confidence: 99%

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Synthesis, combined theoretical and spectral characterization of some new 1,3,5 triazine compounds, and their in vitro biological analysis

et al. 2023

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“…The asymmetric CH 2 stretching vibration is generally observed in the region 3000 -2900 cm −1 , while the CH 2 symmetric stretch will appear between 2900 and 2800 cm −1 [25] and consist of medium intense bands [25] [28] [29]. In Table 3, CH 2 scissoring vibration has been assigned to scaled frequency at 1447 cm −1 and the corresponding frequency is observed at 1454 cm −1 in FT-Raman spectrum.…”

Section: Methylene Group Vibrationsmentioning

confidence: 99%

Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study

Priya¹,

Rao²,

Chalapathi³

et al. 2018

JMP

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The structural properties and vibrational frequencies of 2-phenyl-2-imidazoline have been investigated using theoretical and techniques by which a good correlation was observed. The assignments of the vibrational modes were performed with the help of normal co-ordinate analysis following the Scaled Quantum Mechanical Force Field methodology. Natural bond orbital analysis and the highest occupied molecular orbital-lowest unoccupied molecular orbital gap analysis have been carried out. UV-visible spectrum of the compound was recorded and compared with the theoretical UV-visible spectrum of the title molecule using Symmetry Adapted Cluster-Configuration Interaction method which yielded good agreement. Our results reflect that the title compound can be used as good source of UV light.

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FT-IR, FT-Raman, UV/Vis spectra and fluorescence imaging studies on 2-(bromoacetyl)benzo(b)furan by ab initio DFT calculations

Cited by 9 publications

References 45 publications

DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Synthesis, combined theoretical and spectral characterization of some new 1,3,5 triazine compounds, and their in vitro biological analysis

Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study

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