Pregled bibliografske jedinice broj: 268683
DFT study of vibrational dynamics and structure of aminopropylsiloxane polymer
DFT study of vibrational dynamics and structure of aminopropylsiloxane polymer // Book of abstracts, XXVIII European Congress on Molecular Spectroscopy / Sevim, Akyuz ; Elif, Akalin (ur.).
Istanbul: Istanbul Technical University (ITU) ; Goethe-Institut Istanbul, 2006. (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
DFT study of vibrational dynamics and structure of aminopropylsiloxane polymer
Autori
Volovšek, Vesna ; Bistričić, Lahorija ; Dananić, Vladimir ; Movre Šapić, Iva
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Book of abstracts, XXVIII European Congress on Molecular Spectroscopy
/ Sevim, Akyuz ; 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
DFT; aminopropylsiloxane polymer
Sažetak
In this work we investigated IR and Raman spectra of aminopropylsiloxane polymerized on PVC substrate at room temperature. Complete assignment of the vibrational spectra was carried out using density functional theory calculations with 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. The vibrational spectra were calculated for two different conformations of silicooxygen rings: ladder like structure and cubic structure.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Projekti:
0125007
Ustanove:
Fakultet elektrotehnike i računarstva, Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb
