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Vibrational Analysis of 3‐Glycidoxypropyltrimethoxysilane Polymer
Author(s) -
Šapić Iva Movre,
Bistričić Lahorija,
Volovšek Vesna,
Dananić Vladimir
Publication year - 2014
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.201300145
Subject(s) - raman spectroscopy , siloxane , polymer , density functional theory , infrared spectroscopy , chemistry , polymerization , dimer , basis set , monomer , computational chemistry , organic chemistry , physics , optics
Summary In this work 3‐glycidoxypropyltrimethoxysilane polymer with inorganic SiOSi bonds was prepared by a sol‐gel process. The structure of polymer was characterized by vibrational spectroscopy (Raman and IR). The interpretation of vibrational spectra is supported by the normal coordinate analysis based on density functional theory (DFT) calculations. A conformational and vibrational analysis of lowest energy dimer structure has been carried out by DFT calculations using Becke's three‐parameter exchange functional in combination with the Lee‐Young‐Parr correlation functional (B3‐LYP) and standard 6–311 + G(d,p) basis set. The comparison of theoretical spectra with the experimental data enabled us to extract the characteristic vibrational bands of polymer structure. The inorganic polymerization gives rise to siloxane network with SiOSi stretchings at 1030 and 1134 cm −1 suggesting the ladder‐type structure of GPTMS polymer.