title: Triethylsilanol: molecular conformations and role of the hydrogen-bonding oligomerization in its vibrational spectra.
abstract: We report a theoretical study of the molecular structure of the triethylsilanol molecule and a thorough conformational analysis of the species following the Boltzmann's distribution law. The vibrational spectra of the title molecule have been assigned by means of the combined use of experimental data obtained from IR and Raman spectra and theoretical DFT calculations with the subsequent implementation of the SQMFF methodology. The role of hydrogen bonding in the shifting of the vibrational bands of the silanol group in the spectra of the liquid phase is discussed using a model of triethylsilanol dimer.
authors.affiliation: Physical and Analytical Chemistry Department, University of Jaén, Campus Las Lagunillas, E-23071 Jaén, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Montejo
authors.forename: Francisco
authors.initials: F
authors.lastname: Partal Ureña
authors.forename: Fernando
authors.initials: F
authors.lastname: Márquez
authors.forename: Juan Jesús
authors.initials: JJ
authors.lastname: López González
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D012821:Silanes / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014732:Vibration
chemical_list: D012821:Silanes; C512918:triethylsilane