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(searched for: doi:10.5155/eurjchem.1.1.37-43.10)
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Yusuf Sert , Fatih Ucun, Gamal A. El-Hiti, Keith Smith, Amany S. Hegazy
Published: 28 February 2016
Journal of Spectroscopy, Volume 2016, pp 1-15; doi:10.1155/2016/5396439

Abstract:
The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound were recorded in the solid phase. Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. The vibrational frequencies were assigned with the help of potential energy distribution (PED) analysis using VEDA 4 software. The calculated vibrational frequencies and the optimized geometric parameters were found to be in good agreement with the corresponding reported experimental data. Also, the energies of the lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO), and other related molecular energies for 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) have been investigated using the same computational methods.
Abdullah Aydın , Hakan Arslan, Murat Şüküroğlu, Mehmet Akkurt , Orhan Büyükgüngör
Molecular Crystals and Liquid Crystals, Volume 606, pp 216-236; doi:10.1080/15421406.2014.915664

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V. Vasantha Kumar, M. Nagabhushanam, J. Laxmikanth Rao
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 116, pp 31-40; doi:10.1016/j.saa.2013.06.051

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A. Killyeni, A. Nicoara , V. Canpean, A. Kun, S. Astilean, Ion V. Popescu
Published: 15 July 2013
Electrochimica Acta, Volume 102, pp 225-232; doi:10.1016/j.electacta.2013.04.006

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Hakan Arslan , Aydın Demircan, Gun Binzet , Ilhan Özer Ilhan
Published: 12 September 2012
Journal of Chemistry, Volume 2013, pp 1-13; doi:10.1155/2013/124659

Abstract:
The molecular structure, vibrational frequencies, and infrared intensities of the tert-butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,p) basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2kcal/mol more stable than the Conformer 2. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 2. Comparison of the observed fundamental vibrational frequencies of the title molecule and calculated results by HF and DFT methods indicates that B3LYP is superior for molecular vibrational problems. The harmonic vibrations computed by the B3LYP/6-31G(d,p) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program.
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