Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain

F. Javier Torres; Bartolomeo Civalleri; Cesare Pisani; Pellegrino Musto; Alexandra R. Albunia; Gaetano Guerra

doi:10.1021/jp072257q

Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain

F. Javier Torres, Bartolomeo Civalleri, Cesare Pisani, Pellegrino Musto, Alexandra R. Albunia, Gaetano Guerra

Research output: Contribution to journal › Research Article › peer-review

51 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	6327-6335
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	111
Issue number	23
DOIs	https://doi.org/10.1021/jp072257q
State	Published - Jun 14 2007
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain",

abstract = "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.",

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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.

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JO - Journal of Physical Chemistry B

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Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain

Abstract

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