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Journal of Spectroscopy
Volume 2016 (2016), Article ID 5396439, 15 pages
http://dx.doi.org/10.1155/2016/5396439
Research Article

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

1Department of Physics, Faculty of Art & Sciences, Bozok University, 66100 Yozgat, Turkey
2Sorgun Vocational School, Bozok University, 66100 Yozgat, Turkey
3Department of Physics, Faculty of Art & Sciences, Süleyman Demirel University, 32100 Isparta, Turkey
4Cornea Research Chair, Department of Optometry, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi Arabia
5School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK

Received 23 October 2015; Accepted 28 January 2016

Academic Editor: Christoph Krafft

Copyright © 2016 Yusuf Sert et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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.