Table of Contents
Journal of Theoretical Chemistry
Volume 2013 (2013), Article ID 386247, 10 pages
http://dx.doi.org/10.1155/2013/386247
Research Article

Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study

1Department of Physics, Science Faculty, Anadolu University, 26470 Eskişehir, Turkey
2Plant, Drug and Scientific Research Centre, Anadolu University, 26470 Eskişehir, Turkey
3Department of Physics, Dumlupınar University, 43100 Kütahya, Turkey
4Department of Physics, Sciences Faculty, Ege University, 35100 İzmir, Turkey

Received 9 April 2013; Accepted 23 June 2013

Academic Editors: M. Koyama and A. M. Lamsabhi

Copyright © 2013 Özgür Alver 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

FT-IR and Raman spectra of methacrylamidoantipyrine (MAAP) have been reported in the region of 4000–10 cm−1 and 4000–100 cm−1, respectively. The optimized geometric parameters, conformational analysis, normal mode frequencies, and corresponding vibrational assignments of MAAP (C15H17N3O2) have been examined by means of density functional theory (DFT) method using the Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functional and the 6-31G++(d,p) basis sets. Vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, and the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of MAAP have been predicted. Calculations are carried out with the possible seven (amide-1–5 and imide-1-2) conformational isomers of MAAP. Comparison between the experimental and theoretical results indicates that the B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers, and the amide-1 conformational isomer is supposed to be the most stable form of MAAP.