<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Tayade, Sakharam B.</style></author><author><style face="normal" font="default" size="100%">Dhavale, Vishal M.</style></author><author><style face="normal" font="default" size="100%">Kumbhar, Avinash S.</style></author><author><style face="normal" font="default" size="100%">Kurungot, Sreekumar</style></author><author><style face="normal" font="default" size="100%">Loennecke, Peter</style></author><author><style face="normal" font="default" size="100%">Hey-Hawkins, Evamarie</style></author><author><style face="normal" font="default" size="100%">Pujari, Bhalchandra</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Proton conduction in a hydrogen-bonded complex of copper(II)-bipyridine glycoluril nitrate</style></title><secondary-title><style face="normal" font="default" size="100%">Dalton Transactions</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">46</style></volume><pages><style face="normal" font="default" size="100%">6968-6974</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Bipyridine 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.</style></abstract><issue><style face="normal" font="default" size="100%">21</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">4.177</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Tayade, Sakharam B.</style></author><author><style face="normal" font="default" size="100%">Bhat, Satish S.</style></author><author><style face="normal" font="default" size="100%">Illathvalappil, Rajith</style></author><author><style face="normal" font="default" size="100%">Dhavale, Vishal M.</style></author><author><style face="normal" font="default" size="100%">Kawade,Vitthal A.</style></author><author><style face="normal" font="default" size="100%">Kumbhar, Avinash S.</style></author><author><style face="normal" font="default" size="100%">Kurungot, Sreekumar</style></author><author><style face="normal" font="default" size="100%">Näther, Christian</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Water mediated proton conductance in a hydrogen-bonded Ni(II)-bipyridine-glycoluril chloride self-assembled framework</style></title><secondary-title><style face="normal" font="default" size="100%">CrystEngComm</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">20</style></volume><pages><style face="normal" font="default" size="100%">1094-1100</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;div class=&quot;capsule__text&quot; style=&quot;margin: 8px 0px; color: rgba(0, 0, 0, 0.79); font-family: museo_sans300, museo-sans; font-size: 16px; letter-spacing: -0.32px;&quot;&gt;&lt;p style=&quot;margin-top: 0px;&quot; xmlns=&quot;http://www.rsc.org/schema/rscart38&quot;&gt;Proton conducting properties have been investigated in a new Ni(&lt;small&gt;II&lt;/small&gt;)-based hydrogen-bonded porous framework synthesized using a urea-fused bipyridine-glycoluril (BPG) tecton. This hydrogen-bonded self-assembled structure encapsulates water molecules in the channels with hydrogen-bonding networks which exhibits a significant temperature dependent proton conductance of 1.5 &amp;times; 10&lt;small&gt;&lt;span style=&quot;vertical-align: baseline; position: relative; top: -0.4em;&quot;&gt;&amp;minus;4&lt;/span&gt;&lt;/small&gt;&amp;nbsp;S cm&lt;small&gt;&lt;span style=&quot;vertical-align: baseline; position: relative; top: -0.4em;&quot;&gt;&amp;minus;1&lt;/span&gt;&lt;/small&gt;&amp;nbsp;at 95 &amp;deg;C and 95% RH with a low activation energy (&lt;em&gt;E&lt;/em&gt;&lt;small&gt;&lt;span style=&quot;vertical-align: baseline; position: relative; bottom: -0.4em;&quot;&gt;a&lt;/span&gt;&lt;/small&gt;) of 0.54 eV, implying a Grotthuss proton hopping mechanism mediated by hydrogen-bonded water molecules in the channels. In addition, this framework exhibited a very high water uptake under humid conditions. A continuous array of water molecules and chloride ions embedded in the highly hydrophilic porous channels of the hydrogen-bonded framework acts as the proton conducting medium.&lt;/p&gt;&lt;div&gt;&amp;nbsp;&lt;/div&gt;&lt;/div&gt;&lt;p&gt;&amp;nbsp;&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">8</style></issue><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;3.474&lt;/p&gt;</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Tayade, Sakharam B.</style></author><author><style face="normal" font="default" size="100%">Illathvalappil, Rajith</style></author><author><style face="normal" font="default" size="100%">Lapalikar, Vaidehi</style></author><author><style face="normal" font="default" size="100%">Markad, Datta</style></author><author><style face="normal" font="default" size="100%">Kurungot, Sreekumar</style></author><author><style face="normal" font="default" size="100%">Pujari, Bhatchandra</style></author><author><style face="normal" font="default" size="100%">Kumbhar, Avinash S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">A copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity</style></title><secondary-title><style face="normal" font="default" size="100%">Dalton Transactions</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">48</style></volume><pages><style face="normal" font="default" size="100%">11034-11044</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;&lt;span class=&quot;hitHilite&quot;&gt;Proton&lt;/span&gt; conduction ability has been investigated in &lt;span class=&quot;hitHilite&quot;&gt;a&lt;/span&gt; new Cu(&lt;span class=&quot;hitHilite&quot;&gt;ii&lt;/span&gt;) &lt;span class=&quot;hitHilite&quot;&gt;based&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;coordination&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;polymer&lt;/span&gt; (CP), {[Cu-2(sba)(2)(bpg)(2)(H2O)(3)]center dot 5H(2)O}(n) (1), synthesized using the combination &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; 4-sulfobenzoic acid (4-Hsba) and bipyridine-glycoluril (BPG) ligands. Single crystal X-ray structure determination revealed that 1 features 1D porous channels encapsulating &lt;span class=&quot;hitHilite&quot;&gt;a&lt;/span&gt; continuous array &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; water molecules. &lt;span class=&quot;hitHilite&quot;&gt;Proton&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;conductivity&lt;/span&gt; measurements reveal &lt;span class=&quot;hitHilite&quot;&gt;a&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;high&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;conductivity&lt;/span&gt; value &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; 0.94 x 10(-2) S cm(-1) at 80 degrees C and 95% RH. The activation energy (E-&lt;span class=&quot;hitHilite&quot;&gt;a&lt;/span&gt;) &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; 0.64 eV demonstrates that the solvate water, coordinated water and hydrophilic groups in the channels promote the mobility &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; protons in the framework. Water sorption measurements exhibited hysterical behaviour &lt;span class=&quot;hitHilite&quot;&gt;with&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;a&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;high&lt;/span&gt; uptake value &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; 379.07 cm(3) g(-1). Time-dependent measurements revealed that the &lt;span class=&quot;hitHilite&quot;&gt;proton&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;conductivity&lt;/span&gt; is retained even after 12 h &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; measurements. The &lt;span class=&quot;hitHilite&quot;&gt;proton&lt;/span&gt; conduction mechanism was validated &lt;span class=&quot;hitHilite&quot;&gt;by&lt;/span&gt; ab initio electronic structure calculations using the Nudged Elastic Band (NEB) method &lt;span class=&quot;hitHilite&quot;&gt;with&lt;/span&gt; molecular dynamics (MD) simulation studies. The theoretical activation energy is calculated to be 0.54 eV which is in accordance &lt;span class=&quot;hitHilite&quot;&gt;with&lt;/span&gt; the experimental value.&lt;/p&gt;
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