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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

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; acryl...

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Библиографические подробности
Опубликовано в: :Spectrochim Acta A Mol Biomol Spectrosc
Главные авторы: Beć, Krzysztof B., Grabska, Justyna, Badzoka, Jovan, Huck, Christian W.
Формат: Artigo
Язык:Inglês
Опубликовано: 2021
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Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC7616891/
https://ncbi.nlm.nih.gov/pubmed/34174679
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.saa.2021.120085
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