Analysis by Raman and infrared spectroscopy combined with theoretical studies on the identification of plasticizer in PVC films

Raman and Fourier Transform infrared spectroscopy were used to study the vibrational spectra in commercial polyvinyl chloride (PVC) flexible films. In order to have insights of the PVC and the plasticizer structures, density functional theory calculations were conducted via B3LYP hybrid functional....

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Published in:Vibrational spectroscopy 2018-09, Vol.98, p.134-138
Main Authors: Ludwig, Valdemir, Da Costa Ludwig, Zélia M., Rodrigues, Marcela M., Anjos, Virgílio, Costa, Cassiano Batesttin, Sant’Anna das Dores, Diogo Rúbio, da Silva, Victor Rocha, Soares, Felipe
Format: Article
Language:English
Subjects:
Convolution
Density functional theory
DFT
Food packaging
Fourier transforms
FT-IR
Heat treatment
Infrared analysis
Infrared spectroscopy
Mathematical analysis
Poly (vinyl chloride)
Polyvinyl chloride
Raman
Spectroscopic analysis
Thermal stability
Vibrational spectra
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cited_by cdi_FETCH-LOGICAL-c337t-c3daff734128ebe369d920186d83a78f1f038acd1b3e2b6cf84db7c37fffd75b3
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container_end_page 138
container_issue
container_start_page 134
container_title Vibrational spectroscopy
container_volume 98
creator Ludwig, Valdemir
Da Costa Ludwig, Zélia M.
Rodrigues, Marcela M.
Anjos, Virgílio
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Sant’Anna das Dores, Diogo Rúbio
da Silva, Victor Rocha
Soares, Felipe
description Raman and Fourier Transform infrared spectroscopy were used to study the vibrational spectra in commercial polyvinyl chloride (PVC) flexible films. In order to have insights of the PVC and the plasticizer structures, density functional theory calculations were conducted via B3LYP hybrid functional. The infrared and Raman calculations took into account geometry optimization of the PVC film, the plasticizer DEHA and the convolution of both. The convoluted spectra were then compared with the experimental data. Finally, the thermal stability of the PVC films was checked through one-hour thermal treatment of the samples comprising temperatures ranges from 50 to 200 °C.
doi_str_mv 10.1016/j.vibspec.2018.08.004
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source ScienceDirect Freedom Collection
subjects Convolution
Density functional theory
DFT
Food packaging
Fourier transforms
FT-IR
Heat treatment
Infrared analysis
Infrared spectroscopy
Mathematical analysis
Poly (vinyl chloride)
Polyvinyl chloride
Raman
Spectroscopic analysis
Thermal stability
Vibrational spectra
title Analysis by Raman and infrared spectroscopy combined with theoretical studies on the identification of plasticizer in PVC films
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