title: DFT, FT-Raman and FT-IR investigations of 5-o-tolyl-2-pentene.
abstract: FT-IR and Raman spectra of 5-o-tolyl-2-pentene (OTP) have been 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 cis and trans isomers of OTP (C12H16) have been theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G(d) and 6-31++G(d,p) basis sets. Furthermore, reliable vibrational assignments have made on the basis of potential energy distribution (PED) calculated. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and trans isomer is supposed to be the most stable form of OTP molecule.
authors.affiliation: Department of Physics, Dumlupınar University, 43100 Kütahya, Turkey. cparlak@dpu.edu.tr
authors.forename: Cemal
authors.initials: C
authors.lastname: Parlak
authors.forename: Metin
authors.initials: M
authors.lastname: Bilge
authors.forename: Taner
authors.initials: T
authors.lastname: Kalaycı
authors.forename: Belgin
authors.initials: B
authors.lastname: Bardakçı
mesh_terms: D000475:Alkenes / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism; D014050:Toluene / Q000031:analogs & derivatives* / Q000737:chemistry; D014732:Vibration
chemical_list: C562368:5-o-tolyl-2-pentene; D000475:Alkenes; D014050:Toluene