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Distinguishing Intra- and Intermolecular Interactions in Liquid 1,2-Ethanediol by H-1 NMR and Ab Initio Molecular Dynamics

Ghanghas, Ritu and Jindal, Aman and Vasudevan, Sukumaran (2018) Distinguishing Intra- and Intermolecular Interactions in Liquid 1,2-Ethanediol by H-1 NMR and Ab Initio Molecular Dynamics. In: JOURNAL OF PHYSICAL CHEMISTRY B, 122 (42). pp. 9757-9762.

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Official URL: http://dx.doi.org/10.1021/acs.jpcb.8b07750

Abstract

The central OCCO backbone of the 1,2-ethanediol molecule adopts the gauche conformer in the gaseous and crystalline states but exists in conformational equilibrium between gauche and trans in the liquid; an observation that has been attributed to the competition between intra- and intermolecular interactions. Here, we show that the nuclear Overhauser effect (NOE) has the ability to distinguish inter- from intramolecular interactions in liquid 1,2-ethanediol. We do so by exploiting the secondary isotope effect to distinguish the hydroxyl protons of HOCH2CH2OH and the deuterated HOCD2CD2OH in the H-1 NMR spectra of mixtures of the two and, in conjunction with ab initio MD simulations, show how the interplay between inter- and intramolecular interactions gives rise to the conformational isomers in the liquid state of 1,2-ethanediol.

Item Type: Journal Article
Additional Information: Copy right for this article belong to AMER CHEMICAL SOC
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 22 Nov 2018 15:04
Last Modified: 22 Nov 2018 15:04
URI: http://eprints.iisc.ac.in/id/eprint/61116

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