ArticleSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy2021
Spectra-structure correlations in NIR region of polymers from quantum chemical calculations. The cases of aromatic ring, C=O, C≡N and C-Cl functionalities.
Article in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
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- Curing reaction kinetics of paper-based phenolic resin laminates-from laboratory measurements to inline quality control.Analytical and bioanalytical chemistry · 2025Article
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- Miniaturized NIR Spectroscopy in Food Analysis and Quality Control: Promises, Challenges, and Perspectives.Foods (Basel, Switzerland) · 2022Review
- ResNet and MaxEnt modeling for quality assessment ofFrontiers in plant science · 2022Article
- Anharmonicity and Spectra-Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin KMolecules (Basel, Switzerland) · 2021Article
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Abstract
Near-infrared (NIR) spectroscopy is a valued analytical tool in various applications involving polymers. However, complex nature of NIR spectra imposes difficulties in their direct interpretation. Here, anharmonic quantum chemical calculations are used to simulate NIR spectra of nine polymers; acrylonitrile butadiene styrene (ABS), ethylene-vinyl acetate (EVAC), polycarbonate (PC), polyethylene terephthalate (PET), polylactide or polylactic acid (PLA), polymethylmethacrylate (PMMA), polyoxymethylene (POM), polystyrene (PS) and polyvinylchloride (PVC). The generalized spectra-structure correlations are derived for these systems with focus given to the manifestation in NIR spectra of aromatic ring, C=O, C≡N and C-Cl functionalities. It is concluded that the nature of NIR polymer bands is only moderately sensitive to the remote chemical neighborhood. The majority of NIR absorption of polymers originates from binary combination bands, while the first overtones are meaningful only in ca. 6200-5500 cm
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