Naslov
Conformational and vibrational analyisis of gamma-aminopropyltriethoxysilane

Autori
Bistričić, Lahorija ; Volovšek, Vesna ; Dananić, Vladimir

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of abstracts, XXVIII European Congress on Molecular Spectroscopy / Sevim, Akuz ; Elif, Akalin - Istanbul : Istanbul Technical University (ITU) ; Goethe-Institut Istanbul, 2006

Skup
XXVIII European Congress on Molecular Spectroscopy

Mjesto i datum
Istanbul, Turska, 03.09.2006. - 08.09.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Conformational analyisis; gamma-aminopropyltriethoxysilane; DFT

Sažetak
A comprehensive conformational and vibrational analysis has been carried out on gamma-aminopropyltriethoxysilane by density functional theory (DFT) using Becke three-parameter exchange functional in combination with the Lee-Young-Parr correlation functional (B3-LYP) and standard 6-311+G(d, p) basis set. In order to reveal all possible conformations, a detailed potential energy scan (PES) in SiCCC dihedral angle has been performed. The obtained theoretical data suggest that there are seven stabile conformations. On the basis of spectroscopic investigations and DFT results, the vibrational spectra of gamma-aminopropyltriethoxysilane have been analyzed.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA