02899nas a2200205 4500008004100000245012800041210006900169260000800238300001600246490000700262520213600269100002502405700002702430700002302457700001802480700002402498700002402522700002502546856012202571 2019 eng d00aA copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity0 acopperiicoordination polymer based on a sulfoniccarboxylic ligan cAUG a11034-110440 v483 a

Proton conduction ability has been investigated in a new Cu(ii) based coordination polymer (CP), {[Cu-2(sba)(2)(bpg)(2)(H2O)(3)]center dot 5H(2)O}(n) (1), synthesized using the combination of 4-sulfobenzoic acid (4-Hsba) and bipyridine-glycoluril (BPG) ligands. Single crystal X-ray structure determination revealed that 1 features 1D porous channels encapsulating a continuous array of water molecules. Proton conductivity measurements reveal a high conductivity value of 0.94 x 10(-2) S cm(-1) at 80 degrees C and 95% RH. The activation energy (E-a) of 0.64 eV demonstrates that the solvate water, coordinated water and hydrophilic groups in the channels promote the mobility of protons in the framework. Water sorption measurements exhibited hysterical behaviour with a high uptake value of 379.07 cm(3) g(-1). Time-dependent measurements revealed that the proton conductivity is retained even after 12 h of measurements. The proton conduction mechanism was validated by ab initio electronic structure calculations using the Nudged Elastic Band (NEB) method with molecular dynamics (MD) simulation studies. The theoretical activation energy is calculated to be 0.54 eV which is in accordance with the experimental value.

1 aTayade, Sakharam, B.1 aIllathvalappil, Rajith1 aLapalikar, Vaidehi1 aMarkad, Datta1 aKurungot, Sreekumar1 aPujari, Bhatchandra1 aKumbhar, Avinash, S. uhttps://library.ncl.res.in/content/copperii-coordination-polymer-based-sulfonic-carboxylic-ligand-exhibits-high-water