Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations

By near-infrared (NIR) spectroscopy and anharmonic density functional theory (DFT) calculations, we investigate five kinds of saturated and unsaturated carboxylic acids belonging to the group of short-chain fatty acids: propionic acid, butyric acid, acrylic acid, crotonic acid, and vinylacetic acid....

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3437-3451
Hauptverfasser:	Grabska, Justyna, Ishigaki, Mika, Beć, Krzysztof B, Wójcik, Marek J, Ozaki, Yukihiro
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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