Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol

[Image: see text] The infrared (IR) and vibrational circular dichroism (VCD) spectra of 2,3-butanediol and trans-1,2-cyclohexanediol from 900 to 7500 cm(–1) (including mid-IR, fundamental CH and OH stretchings, and near-infrared regions) have been investigated by a combined experimental and computat...

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Detalles Bibliográficos
Autores principales: Paoloni, Lorenzo, Mazzeo, Giuseppe, Longhi, Giovanna, Abbate, Sergio, Fusè, Marco, Bloino, Julien, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7993639/
https://www.ncbi.nlm.nih.gov/pubmed/31922423
http://dx.doi.org/10.1021/acs.jpca.9b11025

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7993639/
https://www.ncbi.nlm.nih.gov/pubmed/31922423
http://dx.doi.org/10.1021/acs.jpca.9b11025

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