title: A joint theoretical and experimental study of 1-acetylpiperazine: conformational stability, infrared and Raman spectra.
abstract: Infrared and Raman spectra of 1-acetylpiperazine (1-ap) have been recorded in the region of 4000-40cm(-1). The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ap (C6H12N2O) have been examined by density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-31++G(d,p) basis set. Reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Computations are carried out in both gas phase and solution using benzene and methanol. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. The normal chair conformation with equatorial substituents is not preferred due to the steric interaction.
authors.affiliation: Department of Physics, Science Faculty, Ege University, İzmir 35100, Turkey.
authors.forename: Nesrin
authors.initials: N
authors.lastname: Emir
authors.affiliation: Department of Physics, Science Faculty, Ege University, İzmir 35100, Turkey.
authors.forename: Metin
authors.initials: M
authors.lastname: Bilge
authors.affiliation: Department of Physics, Dumlupınar University, Kütahya 43100, Turkey.
authors.forename: Mahir
authors.initials: M
authors.lastname: Tursun
authors.affiliation: Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branišovská 31, České Budějovice 370 05, Czech Republic.
authors.forename: Gürkan
authors.initials: G
authors.lastname: Keşan
authors.affiliation: Department of Physics, Dumlupınar University, Kütahya 43100, Turkey. Electronic address: cemal.parlak@dpu.edu.tr.
authors.forename: Cemal
authors.initials: C
authors.lastname: Parlak
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D008968:Molecular Conformation; D010879:Piperazines / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D010879:Piperazines
keywords: 1-Acetylpiperazine; DFT; PED; PES; Vibrational spectra