Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K₃)

Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K₃) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharm...

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Bibliographic Details

Published in:	Molecules
Main Authors:	Krzysztof B. Beć, Justyna Grabska, Christian W. Huck, Sylwester Mazurek, Mirosław A. Czarnecki
Format:	Article
Language:	English
Published:	MDPI AG 2021-11-01
Subjects:	near-infrared (NIR) mid-infrared (MIR) spectroscopy overtones combination bands anharmonicity periodic boundary system
Online Access:	https://www.mdpi.com/1420-3049/26/22/6779