Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide

Joseph, Tomy; Varghese, Hema Tresa; Panicker, C. Yohannan; Viswanathan, K.; Doležal, Martin; Manojkumar, T.K.; Alsenoy, C. Van

doi:10.1016/j.saa.2013.04.101

Cited by 26 publications

(6 citation statements)

References 41 publications

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“…In amide group generally, NH stretching modes observe in the range 3500–3300 cm −1 in literature . For pyrazine‐2‐carboxamide derivative, this mode is reported at 3347 cm −1 in the infrared spectrum, and 3343 cm −1 in the Raman spectrum and theoretically is calculated as 3385 cm −1 . In other related study for 5‐tert‐butyl‐6‐chloro‐ N ‐[(4‐(trifluoromethyl)phenyl]pyrazine‐2‐carboxamide, NH stretching mode is reported at 3474 cm −1 for DFT and observed at 3368 cm −1 in infrared spectrum and 3230 cm −1 in Raman spectrum.…”

Section: Resultsmentioning

confidence: 74%

Synthesis, Experimental and Theoretical Characterization of Novel Pyrimidine‐5‐Carboxamides

Gümüş

Sert

Yalkın³

et al. 2019

ChemistrySelect

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Eight series of pyrimidine‐5‐carboxamides were synthesized and characterized by FT‐IR, 1H NMR, 13C NMR spectroscopies, HR‐MS and elemental analysis. To encourage experimental confirmations, molecular electronic structure calculations and harmonic vibrational frequencies of compounds (theoretical computations) were carried out with the DFT/B3LYP method at the 6–311G++(d,p) basis set. The selected important assignments‐computed harmonic vibrational wavenumbers of compounds were defined by using potential energy distribution (PED) analysis. The molecular electrostatic potential (MEP) surface analysis was examined to bring into the open nucleophilic and electrophilic reactive areas of the compounds. The highest occupied molecular orbitals and lowest unoccupied molecular orbitals (HOMOs and LUMOs) analyses were theoretically used for definition of electronic transitions corresponding to UV‐Vis. electronic absorption wavelengths. Additionally, for these series non‐linear optical properties (NLO) were investigated based on urea. Finally, in this manuscript molecular docking studies between macromolecule (receptor) and ligand interactions were carried out by using AutoDock Vina program. Obtained all outputs of new compounds were explained in different sections in‐depth.

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Section: Resultsmentioning

confidence: 74%

Synthesis, Experimental and Theoretical Characterization of Novel Pyrimidine‐5‐Carboxamides

Gümüş

Sert

Yalkın³

et al. 2019

ChemistrySelect

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“…The theoretically predicted wavenumbers at 1561 and 1051 cm -1 for these modes shows good agreement with experimental findings. The pyrazine ring stretching modes are observed by Joseph et al[35] at 1531, 1293, 1213, 1162 cm -1 in the IR spectrum, 1523, 1291 cm -1 in the Raman spectrum and at 1527, 1481, 1291, 1207, 1177 cm -1 theoretically. The pyrazin ring breathing mode of 2-methylpyrazine was…”

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confidence: 83%

Synthesis, structural and spectral analysis of 1-(pyrazin-2-yl) piperidin-2-ol by density functional theory

Mani¹,

Padusha²,

Govindarasu

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Both the HOMO and the LUMO are the main orbital taking part in chemical reaction. The HOMO energy characterizes the capability of electron giving; LUMO characterizes the capability of electron accepting 24 . The frontier orbital gap helps to characterize the chemical reactivity, optical polarizability and chemical hardness-softness of a molecule 26 .…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 99%

Vibrational Spectroscopic Studies of 4-chloro-3-methylphenol

Ulahannan¹,

Renjith²,

Bhagysree³

et al. 2013

Orientjchem.

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The IR and Raman spectra of 4-chloro-3-methylphenol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated using Gaussian09 software. Calculations were performed by HF and DFT levels using the standard 6-31G* basis. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizabilty are reported.

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Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide

Cited by 26 publications

References 41 publications

Synthesis, Experimental and Theoretical Characterization of Novel Pyrimidine‐5‐Carboxamides

Synthesis, Experimental and Theoretical Characterization of Novel Pyrimidine‐5‐Carboxamides

Synthesis, structural and spectral analysis of 1-(pyrazin-2-yl) piperidin-2-ol by density functional theory

Vibrational Spectroscopic Studies of 4-chloro-3-methylphenol

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