Crystalline ethane-1,2-diol does not have intra-molecular hydrogen bonding: experimental and theoretical charge density studies

Chopra, Deepak ; Guru Row, Tayur N. ; Arunan, Elangannan ; Klein, Roger A. (2010) Crystalline ethane-1,2-diol does not have intra-molecular hydrogen bonding: experimental and theoretical charge density studies Journal of Molecular Structure, 964 (1-3). pp. 126-133. ISSN 0022-2860

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S00222...

Related URL: http://dx.doi.org/10.1016/j.molstruc.2009.11.021

Abstract

The X-ray structure and electron density distribution of ethane-1,2-diol (ethylene glycol), obtained at a resolution extending to 1.00 Å-1 in sin θ/λ (data completion = 100% at 100 K) by in situ cryocrystallization technique is reported. The diol is in the gauche (g'Gt) conformation with the crystal structure stabilised by a network of inter-molecular hydrogen bonds. In addition to the well-recognized O-H···O hydrogen bonds there is topological evidence for C-H···O inter-molecular interactions. There is no experimental electron density based topological evidence for the occurrence of an intra-molecular hydrogen bond. The O···H spacing is ~0.45 Å greater than in the gas-phase with an O-H···O angle close to 90°, calling into question the general assumption that the gauche conformation of ethane-1,2-diol is stabilised by the intra-molecular oxygen-hydrogen interaction.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:In Situ Cryocrystallization; Experimental Charge Density; Conformation Analysis; Inter-molecular Interactions; Ab Initio Calculations
ID Code:872
Deposited On:25 Sep 2010 04:33
Last Modified:13 May 2011 09:01

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