Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix

F. Javier Torres; Bartolomeo Civalleri; Alessio Meyer; Musto Pellegrino Musto; Alexandra R. Albunia; Paola Rizzo; Gaetano Guerra

doi:10.1021/jp809043w

Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix

F. Javier Torres, Bartolomeo Civalleri, Alessio Meyer, Musto Pellegrino Musto, Alexandra R. Albunia, Paola Rizzo, Gaetano Guerra

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

80 Scopus citations

Abstract

The full vibrational spectra of the γ, δ and ε crystalline phases of syndiotactic polystyrene (_sPS), i.e., phases presenting the s(2/1)2 helical conformation, have been experimentally determined and compared with that calculated at the B3LYP/6-31G(d,p) level of theory for an infinite helix. The assignment of the different modes was highly facilitated and validated by the experimental evaluation of the direction of the transition moment vector of most IR peaks, which was made possible for the first time by measurements on sPS films with different uniplanar orientations of the crystalline phase. The normal vibration analysis of most representative modes of the periodic model allowed for a general description of each one to be obtained, which was further confirmed by the direct inspection of mode animations.

Original language	English (US)
Pages (from-to)	5059-5071
Number of pages	13
Journal	Journal of Physical Chemistry B
Volume	113
Issue number	15
DOIs	https://doi.org/10.1021/jp809043w
State	Published - Apr 16 2009
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 the syndiotactic polystyrene s(2/1)2 helix",

abstract = "The full vibrational spectra of the γ, δ and ε crystalline phases of syndiotactic polystyrene (sPS), i.e., phases presenting the s(2/1)2 helical conformation, have been experimentally determined and compared with that calculated at the B3LYP/6-31G(d,p) level of theory for an infinite helix. The assignment of the different modes was highly facilitated and validated by the experimental evaluation of the direction of the transition moment vector of most IR peaks, which was made possible for the first time by measurements on sPS films with different uniplanar orientations of the crystalline phase. The normal vibration analysis of most representative modes of the periodic model allowed for a general description of each one to be obtained, which was further confirmed by the direct inspection of mode animations.",

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doi = "10.1021/jp809043w",

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T1 - Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix

AU - Torres, F. Javier

AU - Civalleri, Bartolomeo

AU - Meyer, Alessio

AU - Pellegrino Musto, Musto

AU - Albunia, Alexandra R.

AU - Rizzo, Paola

AU - Guerra, Gaetano

PY - 2009/4/16

Y1 - 2009/4/16

N2 - The full vibrational spectra of the γ, δ and ε crystalline phases of syndiotactic polystyrene (sPS), i.e., phases presenting the s(2/1)2 helical conformation, have been experimentally determined and compared with that calculated at the B3LYP/6-31G(d,p) level of theory for an infinite helix. The assignment of the different modes was highly facilitated and validated by the experimental evaluation of the direction of the transition moment vector of most IR peaks, which was made possible for the first time by measurements on sPS films with different uniplanar orientations of the crystalline phase. The normal vibration analysis of most representative modes of the periodic model allowed for a general description of each one to be obtained, which was further confirmed by the direct inspection of mode animations.

AB - The full vibrational spectra of the γ, δ and ε crystalline phases of syndiotactic polystyrene (sPS), i.e., phases presenting the s(2/1)2 helical conformation, have been experimentally determined and compared with that calculated at the B3LYP/6-31G(d,p) level of theory for an infinite helix. The assignment of the different modes was highly facilitated and validated by the experimental evaluation of the direction of the transition moment vector of most IR peaks, which was made possible for the first time by measurements on sPS films with different uniplanar orientations of the crystalline phase. The normal vibration analysis of most representative modes of the periodic model allowed for a general description of each one to be obtained, which was further confirmed by the direct inspection of mode animations.

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Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix

Abstract

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