Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

New Insights Into the Structure of Hydroxylated and Alkylated Glycols: A Comparative X-ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane

Version 1 : Received: 2 October 2020 / Approved: 5 October 2020 / Online: 5 October 2020 (11:30:46 CEST)

How to cite: Gontrani, L.; Tagliatesta, P.; Agresti, A.; Pescetelli, S.; Carbone, M. New Insights Into the Structure of Hydroxylated and Alkylated Glycols: A Comparative X-ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane. Preprints 2020, 2020100071 (doi: 10.20944/preprints202010.0071.v1). Gontrani, L.; Tagliatesta, P.; Agresti, A.; Pescetelli, S.; Carbone, M. New Insights Into the Structure of Hydroxylated and Alkylated Glycols: A Comparative X-ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane. Preprints 2020, 2020100071 (doi: 10.20944/preprints202010.0071.v1).

Abstract

In this study, we report a detailed experimental and theoretical investigation of three glycols, 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 bond 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.

Subject Areas

ethane-diols; methoxy and dimethoxy ethane; liquid structure; hydrogen bond, XRD; Raman

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