title: DFT study of molecular structure and vibrations of 3-glycidoxypropyltrimethoxysilane.
abstract: Molecular structure and vibrational frequencies of 3-glycidoxypropyltrimethoxysilane (GPTMS) have been investigated by density functional theory (DFT) calculations using Becke's three-parameter exchange functional combined with Lee-Young-Parr correlation functional (B3-LYP) and standard basis set 6-311++G(d,p). In order to reveal some possible conformations of GPTMS, potential energy scan has been performed in three dihedral angles SiCCC, CCCO and OCCO. The calculations predict the existence of seven different conformations. Raman and IR spectra of liquid samples were recorded and complete assignment of the observed vibrational bands of GPTMS molecule has been proposed. Temperature dependence of Raman spectra between 203K and 293K was examined and vibrational modes characteristic for different conformers were detached.
authors.affiliation: Faculty of Chemical Engineering and Technology, Zagreb, Croatia.
authors.forename: Iva Movre
authors.initials: IM
authors.lastname: Sapić
authors.forename: Lahorija
authors.initials: L
authors.lastname: Bistricić
authors.forename: Vesna
authors.initials: V
authors.lastname: Volovsek
authors.forename: Vladimir
authors.initials: V
authors.lastname: Dananić
authors.forename: Kresimir
authors.initials: K
authors.lastname: Furić
mesh_terms: D008968:Molecular Conformation; D015394:Molecular Structure; D012821:Silanes / Q000737:chemistry*; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: C403136:3-glycidoxypropyltrimethoxysilane; D012821:Silanes