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.

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 onl

SUBMITTER: Bec KB 

PROVIDER: S-EPMC7616891 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature