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New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane

1
Department of Chemistry, University of Rome La Sapienza, P. le A. Moro, 00185 Roma, Italy
2
Department of Chemical Science and Technologies, University of Rome, Tor Vergata, Via della Ricerca Scientifica-1, 00133 Roma, Italy
3
Department of Electronic Engineering, University of Rome Tor Vergata, Via del Politecnico 1, 00133 Roma, Italy
*
Authors to whom correspondence should be addressed.
Crystals 2020, 10(11), 1011; https://doi.org/10.3390/cryst10111011
Received: 2 October 2020 / Revised: 29 October 2020 / Accepted: 3 November 2020 / Published: 6 November 2020
In this study, we report a detailed experimental and theoretical investigation of three glycol derivatives, namely ethane-1,2-diol, 2-methoxyethan-1-ol and 1,2-dimethoxy ethane. For the first time, the X-ray spectra of the latter two liquids was measured at room temperature, and they were compared with the newly measured spectrum of ethane-1,2-diol. The experimental diffraction patterns were interpreted very satisfactorily with molecular dynamics calculations, and suggest that in liquid ethane-1,2-diol most molecules are found in gauche conformation, with intramolecular hydrogen bonds between the two hydroxyl groups. Intramolecular H-bonds are established in the mono-alkylated diol, but the interaction is weaker. The EDXD study also evidences strong intermolecular hydrogen-bond interactions, with short O···O correlations in both systems, while longer methyl-methyl interactions are found in 1,2-dimethoxy ethane. X-ray studies are complemented by micro Raman investigations at room temperature and at 80 °C, that confirm the conformational analysis predicted by X-ray experiments and simulations. View Full-Text
Keywords: ethane-diols; methoxy and dimethoxy ethane; liquid structure; hydrogen bond; XRD; Raman ethane-diols; methoxy and dimethoxy ethane; liquid structure; hydrogen bond; XRD; Raman
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MDPI and ACS Style

Gontrani, L.; Tagliatesta, P.; Agresti, A.; Pescetelli, S.; Carbone, M. New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane. Crystals 2020, 10, 1011. https://doi.org/10.3390/cryst10111011

AMA Style

Gontrani L, Tagliatesta P, Agresti A, Pescetelli S, Carbone M. New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane. Crystals. 2020; 10(11):1011. https://doi.org/10.3390/cryst10111011

Chicago/Turabian Style

Gontrani, Lorenzo; Tagliatesta, Pietro; Agresti, Antonio; Pescetelli, Sara; Carbone, Marilena. 2020. "New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane" Crystals 10, no. 11: 1011. https://doi.org/10.3390/cryst10111011

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