01721nas a2200205   4500008004100000245009500041210006900136260000800205300001400213490000700227520099200234100002501226700002401251700002501275700002401300700002101324700002601345700002401371856012001395       2017                        eng d00aProton conduction in a hydrogen-bonded complex of copper(II)-bipyridine glycoluril nitrate0 aProton conduction in a hydrogenbonded complex of copperIIbipyrid  cJUN  a6968-69740 v463 aBipyridine glycoluril (BPG), a urea-fused bipyridine tecton, forms a square-pyramidal secondary building unit with copper(II) which further self-assembles to give a porous hydrogen-bonded complex. This complex displays a high proton conductivity of 4.45 x 10(-3) S cm(-1) at 90 degrees C and 95% relative humidity (RH). Chains consisting of coordinated water, solvent water and nitrate anions embedded in the complex are responsible for high proton conduction. The proton conduction pathway was corroborated by ab initio electronic structure calculations with molecular dynamics (MD) simulations using the Nudged Elastic Band (NEB) method. The theoretical activation energy estimated to be 0.18 eV is in close agreement with the experimental value of 0.15 eV which evidences a Grotthuss proton hopping mechanism. We thus demonstrate that the hydrogen-bonded complex encapsulating appropriate counter ions, coordinated water and solvent water molecules exhibts superprotonic conductivity.1 aTayade, Sakharam, B.1 aDhavale, Vishal, M.1 aKumbhar, Avinash, S.1 aKurungot, Sreekumar1 aLoennecke, Peter1 aHey-Hawkins, Evamarie1 aPujari, Bhalchandra  uhttps://library.ncl.res.in/content/proton-conduction-hydrogen-bonded-complex-copperii-bipyridine-glycoluril-nitrate