title: DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene.
abstract: FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1py1cp (C9H15N) were theoretically examined by means of the B3LYP hybrid density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of the potential energy distribution (PED) and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of 1py1cp were predicted. Calculations were carried out employed for three different conformations of 1py1cp in gas phase. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and envelope conformer is predicted to be the most stable conformer of 1py1cp.
authors.affiliation: Faculty of Science, University of South Bohemia, Branišovská 31, 370 05 České Budějovice, Czech Republic.
authors.forename: Gürkan
authors.initials: G
authors.lastname: Keşan
authors.forename: Mehmet Fatih
authors.initials: MF
authors.lastname: Kaya
authors.forename: Metin
authors.initials: M
authors.lastname: Bilge
authors.forename: Özgür
authors.initials: Ö
authors.lastname: Alver
authors.forename: Cemal
authors.initials: C
authors.lastname: Parlak
mesh_terms: D003517:Cyclopentanes / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011759:Pyrrolidines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D003517:Cyclopentanes; D011759:Pyrrolidines; C032519:pyrrolidine