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Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal

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dc.contributor.author Mondal, Anirban
dc.contributor.author Balasubramanian, Sundaram
dc.date.accessioned 2017-01-24T06:22:59Z
dc.date.available 2017-01-24T06:22:59Z
dc.date.issued 2016
dc.identifier.citation Mondal, A.; Balasubramanian, S., Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal. Journal of Physical Chemistry C 2016, 120 (40), 22903-22909 http://dx.doi.org/10.1021/acs.jpcc.6b08274 en_US
dc.identifier.citation Journal of Physical Chemistry C en_US
dc.identifier.citation 120 en_US
dc.identifier.citation 40 en_US
dc.identifier.issn 1932-7447
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2116
dc.description Restricted Access en_US
dc.description.abstract We elucidate the dynamics and mechanism of proton transport in a protic organic ionic plastic crystal (POIPC) [TAZ][pfBu] by means of BornOppenheimer molecular dynamics simulations at 400 K and zero humidity. The arrangement of ionic species in the crystal offers a two-dimensional hydrogen bond network along which an acidic proton can travel from one cation to another through a sequence of molecular reorientations. The results suggest spontaneous autodissociation of the NHN bond in the cation and multiple proton shuttle events from the cations nitrogen to the anions oxygen site in a native crystal. A complete proton transfer event is observed in simulations of a defective crystal with a single proton hole created in the cation. The barrier for proton transfer is determined using ab initio metadynamics simulations to be 7 kcal/mol, in agreement with experimental conductivity data. Using gas phase quantum chemical calculations, we propose [TAZ][CF3CF2CH2CF2SO3] as a compound that can show enhanced conductivity compared to that of [TAZ][pfBu]. en_US
dc.description.uri http://dx.doi.org/10.1021/acs.jpcc.6b08274 en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights @American Chemical Society, 2016 en_US
dc.subject Chemistry en_US
dc.subject Materials Science en_US
dc.subject Space Gaussian Pseudopotentials en_US
dc.subject Solid-State Nmr en_US
dc.subject Molecular-Dynamics en_US
dc.subject Phosphonic Acid en_US
dc.subject Intermediate Temperature en_US
dc.subject Canonical Ensemble en_US
dc.subject Protogenic Group en_US
dc.subject Fuel-Cells en_US
dc.subject Conduction en_US
dc.subject Simulations en_US
dc.title Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal en_US
dc.type Article en_US


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