An FT-IR and DFT study of the free and solvated 4-(imidazol-1-yl)phenol

Yurdakul, Şenay; Badoğlu, Serdar

doi:10.1016/j.saa.2015.05.101

Cited by 3 publications

(2 citation statements)

References 16 publications

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“…The C-H stretching vibrations of the aromatic structure appear in the region 3200-3000 cm -1 . It's characteristic region for the identification of the C-H stretching vibrations [6][7][8][9][10][11]. The ring, which is coordinated trifluoromethyl group, has the three CH stretching vibrations.…”

Section: Assignment Of Vibrational Spectramentioning

confidence: 99%

“…Vibrational spectroscopy in combination with computational chemistry has been used systematically over the past decade to elucidate the spectroscopic, structures and some electronic properties of molecule. Various researchers [6][7][8][9][10][11] used simulation methods such as DFT, HF simulations to explained molecular structure and vibrational spectra. Such study supports the experimental data in interpreting the calculations results of the structural and spectroscopic properties of the isolated molecule.…”

Section: Introductionmentioning

confidence: 99%

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Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

Sertbakan¹

2017

Celal Bayar Üniversitesi Fen Bilimleri Dergisi

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This work deals with the spectroscopic properties (FT-IR, FT-Raman and NMR), structural and some electronic properties as well as theoretical calculations of 4-amino-2-methyl-8-(trifluoromethyl) quinoline (AMTQ) molecule. The vibrational, structural and some electronic properties observations of the AMTQ were reported, which is investigated using some spectral methods and DFT calculations. FT-IR and FT-Raman spectra were obtained for AMTQ at room temperature in the region 4000 cm-1-400 cm-1 and 3500-50 cm-1 , respectively. In the DFT calculations, the B3LYP functional with cc-pVDZ, cc-pVTZ and cc-pVQZ basis sets was applied to carry out the quantum mechanical calculations of the spectroscopic, structural and some electronic properties of AMTQ. FT-IR and FT-Raman spectra were interpreted with the by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the AMTQ by means of the theoretical and experimental methods.

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Section: Assignment Of Vibrational Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

Sertbakan¹

2017

Celal Bayar Üniversitesi Fen Bilimleri Dergisi

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A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

Ali

Mansha

Asim

et al. 2018

Journal of Molecular Structure

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Crystal structure ofcatena-poly[[bis(acetato-κO)copper(II)]-bis[μ-4-(1H-imidazol-1-yl)phenol]-κ²N³:O;κ²O:N³]

Poyraz

Sari

2017

Acta Cryst E

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An FT-IR and DFT study of the free and solvated 4-(imidazol-1-yl)phenol

Cited by 3 publications

References 16 publications

Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

Crystal structure ofcatena-poly[[bis(acetato-κO)copper(II)]-bis[μ-4-(1H-imidazol-1-yl)phenol]-κ²N³:O;κ²O:N³]

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An FT-IR and DFT study of the free and solvated 4-(imidazol-1-yl)phenol

Cited by 3 publications

References 16 publications

Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

Crystal structure ofcatena-poly[[bis(acetato-κO)copper(II)]-bis[μ-4-(1H-imidazol-1-yl)phenol]-κ2N3:O;κ2O:N3]

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Crystal structure ofcatena-poly[[bis(acetato-κO)copper(II)]-bis[μ-4-(1H-imidazol-1-yl)phenol]-κ²N³:O;κ²O:N³]