TY - JOUR
T1 - Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain
AU - Torres, F. Javier
AU - Civalleri, Bartolomeo
AU - Pisani, Cesare
AU - Musto, Pellegrino
AU - Albunia, Alexandra R.
AU - Guerra, Gaetano
PY - 2007/6/14
Y1 - 2007/6/14
N2 - The full vibrational spectra of α and β crystalline phases of syndiotactic polystyrene (sPS), that is, phases presenting the trans-planar conformation, have been experimentally determined and compared with that calculated at the B3LYP/6-31G(d,p) level of theory for an infinite trans-planar chain. The normal vibrational analysis of most representative modes of the periodic model allowed us to give a general description of each one, which was further confirmed by the direct inspection of mode animations. An assignment of the different modes was performed in terms of frequency, relative intensity, and direction of the transition-moment vector of the observed IR peaks as well as Raman vibrational frequencies.
AB - The full vibrational spectra of α and β crystalline phases of syndiotactic polystyrene (sPS), that is, phases presenting the trans-planar conformation, have been experimentally determined and compared with that calculated at the B3LYP/6-31G(d,p) level of theory for an infinite trans-planar chain. The normal vibrational analysis of most representative modes of the periodic model allowed us to give a general description of each one, which was further confirmed by the direct inspection of mode animations. An assignment of the different modes was performed in terms of frequency, relative intensity, and direction of the transition-moment vector of the observed IR peaks as well as Raman vibrational frequencies.
UR - http://www.scopus.com/inward/record.url?scp=34347348096&partnerID=8YFLogxK
U2 - 10.1021/jp072257q
DO - 10.1021/jp072257q
M3 - Artículo
AN - SCOPUS:34347348096
SN - 1520-6106
VL - 111
SP - 6327
EP - 6335
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 23
ER -