Naslov
DFT Study of Molecular Structure and Vibrations of 3-Glycidoxypropyltrimethoxysilane

Autori
Movre Šapić, Iva ; Bistričić, Lahorija ; Volovšek, Vesna ; Dananić, Vladimir ; Furić, Krešimir

Izvornik
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (1386-1425) 72 (2009), 4; 833-840

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Glycidoxypropyltrimethoxysilane ; Density functional theory ; Conformations ; Vibrations ; Temperature dependence

Sažetak
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 203 K and 293 K was examined and vibrational modes characteristic for different conformers were detached.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA