Spectra–Structure Correlations in Isotopomers of Ethanol (CX<sub>3</sub>CX<sub>2</sub>OX; X = H, D): Combined Near-Infrared and Anharmonic Computational Study

Spectra–Structure Correlations in Isotopomers of Ethanol (CX<sub>3</sub>CX<sub>2</sub>OX; X = H, D): Combined Near-Infrared and Anharmonic Computational Study

The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail. With an exception of few major bands, it is difficult to follow the spectral changes due to complexity of NIR spectra. Recent progress in anharmonic quantum mechanical calculations allows for accurate...

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Bibliographic Details
Main Authors:	Krzysztof B. Beć, Justyna Grabska, Christian W. Huck, Mirosław A. Czarnecki
Format:	Article
Language:	English
Published:	MDPI AG 2019-06-01
Series:	Molecules
Subjects:	near-infrared spectroscopy ethanol anharmonic quantum mechanical calculations isotopic substitution overtones combinations bands
Online Access:	https://www.mdpi.com/1420-3049/24/11/2189

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