engleski

DFT study of vibrational dynamics and structure of aminopropylsiloxane polymer

In this work we investigated IR and Raman spectra from 400-1800 cm-1 of aminopropylsiloxane (APS) polymerized on PVC substrate at room temperature. Complete assignment of the vibrational spectra was carried out using density functional theory calculations with 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 vibrational spectra were calculated for two different conformations of silicooxygen rings: ladder structure and cubic structure. Comparative analysis of calculated and measured spectra reveals that ladder structure has been formed at the surface of PVC support.

DFT; aminopropylsiloxane polymer

Volumes 834-836 pp. 1-580 (27 May 2007) Molecular spectroscopy and molecular structure2006 - A Collection of Papers Presented at the XXVIIIth European Congress on Molecular Spectroscopy, Istanbul, Turkey - September 3&#8211 ; 8, 2006