Syndiotactic Polystyrene

조길원,; 강병일,

doi:10.1002/9780470557006

Cited by 34 publications

(1 citation statement)

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“…Polystyrene can be synthesized in different tactic forms, which differ in the arrangement of phenyl rings with respect to the carbon chain, that affect its properties and potential applications . Among these forms, syndiotactic polystyrene (sPST), with phenyl groups positioned on alternating sides of the hydrocarbon backbone, poses valuable physical and mechanical properties such as high melting point, excellent chemical stability, and fast crystallization rate, that make it well suited to be used as calibration material. − In a crystalline form sPST shows various polymorphic structures and depending on the preparation conditions, the crystal type, morphology, and associated physical properties of sPST can be modified. − Consequently, four main crystalline forms of sPST can be identified and denoted as α, β, γ, and δ. The most stable α (hexagonal) and β (orthorhombic) forms of sPST show a trans-planar (zigzag) [TTTT] conformation of carbon chain, with an identity period of c (β) ≈ 5.06 Å and c (α) ≈ 5.1 Å. , On the other hand, the γ and δ forms, that can be induced by solvents during crystallization, have monoclinic structure and exhibit the s(2/1)2 helical chain conformation [TTGG], with an identity period of c (δ) ≈ 7.71 Å. , The trans-planar and helical conformations of sPST chains are schematically shown in Figure .…”

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confidence: 99%

Raman Characterization of Plastics: A DFT Study of Polystyrene

Taudul,

Tielens,

Calatayud

2024

J. Phys. Chem. B

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Plastic materials are ubiquitous and raise concerns about their impact on health and the environment. To address these concerns, it is crucial to characterize the structural, size, and textural properties of plastics throughout their lifecycle from production to degradation. Raman spectroscopy appears as a valuable tool for this purpose, offering speed, robustness, and sensitivity to nanoscale and amorphous particles. In order to be properly used for plastics, the Raman response of reference materials needs to be carefully assessed, with the literature on such assessments being scarce. This study addresses this gap by using theoretical calculations to generate ab initio spectra for polystyrene, a reference material. The aim is to explain the origins of the spectral peaks and their consistency across various compositions and structures using linear ordered polymeric and finite amorphous models. The CRYSTAL package is employed to obtain full Raman spectra based on a careful benchmark of computational settings. While some peaks are present across all spectra and can serve for calibration, others exhibit structuredependent behavior, enabling polymer identification. We conclude that Raman spectroscopy is a well-suited technique for plastics characterization provided that a careful analysis of signal origin is conducted to fully interpret the spectra and deploy applications.

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