title: Matrix isolation FT-IR and theoretical DFT/B3LYP spectrum of 1-naphthol.
abstract: The FT-IR spectrum of 1-Naphthol isolated in an argon matrix is performed and compared to the infrared spectra calculated at the DFT (B3LYP)/6-31+G(d) level for cis-1-Naphthol and trans-1-Naphthol rotamers in order to clarify the existence of both rotamers in the standard temperature. Comparison of the computed and the experimental matrix spectra reveals the presence in 1-Naphthol argon matrices in the standard temperature of both cis and trans rotameric forms of 1-Naphthol, the last predominating. The relative stability of the trans-1-Naphthol rotamer has also been supported by a fit comparison between the difference of predicted total energy (ETC) of both rotamers of 0.00195 a.u. corresponding to 5.12 kJ mol(-1) and the variation of the standard free Gibbs energy of rotamerization (ΔGr°) of 5.06 kJ mol(-1). Almost all 51 active vibrational modes of 1-Naphthol have been assigned. The stretching vibration of the OH group (νOH) appears to be the unique vibrational mode distinguishing the cis-1-NpOH rotamer from the trans-1-NpOH rotamer in FT-IR spectrum.
authors: Faculty of Sciences, University of Kinshasa, B.P.190 Kinshasa XI, Democratic Republic of the Congo.
authors: Mayawila
authors: M
authors: Muzomwe
authors: Bram
authors: B
authors: Boeckx
authors: Guido
authors: G
authors: Maes
authors: Okuma E
authors: OE
authors: Kasende
mesh_terms: D008958:Models, Molecular; D009284:Naphthols / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013237:Stereoisomerism; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009284:Naphthols; C029350:1-naphthol