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Effective Binding of Methane Using a Weak Hydrogen Bond

Henley, A; Bound, M; Besley, E; (2016) Effective Binding of Methane Using a Weak Hydrogen Bond. The Journal of Physical Chemistry A , 120 (20) pp. 3701-3709. 10.1021/acs.jpca.6b03331. Green open access

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Abstract

The weak hydrogen bond is an important type of noncovalent interaction, which has been shown to contribute to stability and conformation of proteins and large biochemical membranes, stereoselectivity, crystal packing, and effective gas storage in porous materials. In this work, we systematically explore the interaction of methane with a series of functionalized organic molecules specifically selected to exhibit a weak hydrogen bond with methane molecules. To enhance the strength of hydrogen bond interactions, the functional groups include electron-enriched sites to allow sufficient polarization of the C–H bond of methane. The binding between nine functionalized benzene molecules and methane has been studied using the second order Møller–Plesset perturbation theory to reveal that benzenesulfonic acid (C6H5–SO3H) and phenylphosphonic acid (C6H5–PO3H2) have the greatest potential for efficient methane capture through hydrogen bonding interactions. Both acids exhibit efficient binding potential with up to three methane molecules. For additional insight, the atomic charge distribution associated with each binding site is presented.

Type: Article
Title: Effective Binding of Methane Using a Weak Hydrogen Bond
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpca.6b03331
Publisher version: https://doi.org/10.1021/acs.jpca.6b03331
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10065682
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