Normal Vibrational Analysis of a trans-Planar Syndiotactic Polystyrene Chain
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- 作者：F. Javier Torres ; Bartolomeo Civalleri ; Cesare Pisani ; Pellegrino Musto ; Alexandra R. Albunia ; Gaetano Guerra
- 刊名：Journal of Physical Chemistry B
- 出版年：2007
- 出版时间：June 14, 2007
- 年：2007
- 卷：111
- 期：23
- 页码：6327 - 6335
- 全文大小：204K
- 年卷期：v.111,no.23(June 14, 2007)
- ISSN：1520-5207
文摘
The full vibrational spectra of 
and 
crystalline phases of syndiotactic polystyrene (sPS), that is, phasespresenting the trans-planar conformation, have been experimentally determined and compared with thatcalculated at the B3LYP/6-31G(d,p) level of theory for an infinite trans-planar chain. The normal vibrationalanalysis of most representative modes of the periodic model allowed us to give a general description of eachone, which was further confirmed by the direct inspection of mode animations. An assignment of the differentmodes was performed in terms of frequency, relative intensity, and direction of the transition-moment vectorof the observed IR peaks as well as Raman vibrational frequencies.
and crystalline phases of syndiotactic polystyrene (sPS), that is, phasespresenting the trans-planar conformation, have been experimentally determined and compared with thatcalculated at the B3LYP/6-31G(d,p) level of theory for an infinite trans-planar chain. The normal vibrationalanalysis of most representative modes of the periodic model allowed us to give a general description of eachone, which was further confirmed by the direct inspection of mode animations. An assignment of the differentmodes was performed in terms of frequency, relative intensity, and direction of the transition-moment vectorof the observed IR peaks as well as Raman vibrational frequencies.