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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2019-06-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/24/11/2189 |