engleski

Conformational Stability and Vibrations of Glycidoxypropyltrimethoxysilane

Glycidoxypropyltrimethoxysilane CH2(O)CHCH2O(CH2)3Si(OCH3)3 (GPTMS) is one of the most widely applied organofunctional alkoxysilanes. It is used in solgel processes, on an industrial scale as adhesion promoter and for surface modifications. We investigated the conformational stability and vibrational spectra of GPTMS. The Raman spectra of liquid and polymerized sample were recorded in 143500 cm1 frequency range, and IR spectrum was recorded in 5004000 cm1 frequency range. Geometry optimisation and frequency calculations were performed using density functional theory calculations with B3LYP functional and 6311(d, p) standard basis set. Calculated force field was scaled in order to get better correspondence with the observed frequencies. In order to reveal all possible conformations of GPTMS, potential energy scan has been performed in two dihedral angles: CCCO and OCCC. A complete assignment of vibrational spectra of GPTMS molecule is proposed. The assignment is based on the potential energy distribution (PED), calculated IR intensities and Raman activities and comparison with assigned spectra of aminopropylsilanetriol [1] and aminopropyltriethoxysilane [2].

Glycidoxypropyltrimethoxysilane ; DFT

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