<?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%">Kumar, Deepak</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Chemistry Chemical Physics</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2016</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">27721-27727</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The successful sustenance of life demands an ambient abiotic process for N-2 activation and dissociation. The Bosch-Haber process remains the only abiotic and synthetic means for N-2 activation and its fixation. Metal nanoclusters have been recently reported for activating molecular nitrogen. Interestingly, the metal clusters explored so far for N-2 activation are free clusters and, hence, are practically not applicable by experimental chemists. Using density functional theory (DFT) based methodology, we propose a potential catalytic system for di-nitrogen activation, viz. supported Al clusters. Al clusters supported on BN doped graphene sheets are seen to activate N-2 molecule with a red shift in the N-N stretching frequency up to 874 cm(-1) with activation barriers as low as 1.14 eV.</style></abstract><issue><style face="normal" font="default" size="100%">40</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">4.449</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%">Ankade, Shidheshwar B.</style></author><author><style face="normal" font="default" size="100%">Samal, Pragnya Paramita</style></author><author><style face="normal" font="default" size="100%">Soni, Vineeta</style></author><author><style face="normal" font="default" size="100%">Gonnade, Rajesh G.</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author><author><style face="normal" font="default" size="100%">Punji, Benudhar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Ni(II)-catalyzed intramolecular C-H/C-H oxidative coupling: an efficient route to functionalized cycloindolones and indenoindolones</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Catalysis</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">C-H activation</style></keyword><keyword><style  face="normal" font="default" size="100%">cycloindolones</style></keyword><keyword><style  face="normal" font="default" size="100%">indenoindolones</style></keyword><keyword><style  face="normal" font="default" size="100%">indoles</style></keyword><keyword><style  face="normal" font="default" size="100%">Mechanism</style></keyword><keyword><style  face="normal" font="default" size="100%">Nickel</style></keyword><keyword><style  face="normal" font="default" size="100%">oxidative coupling</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">11</style></volume><pages><style face="normal" font="default" size="100%">12384-12393</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Nickel(II)-catalyzed intramolecular C(sp(2))-H/C(sp(3))-H and C(sp(2))-H/C(sp(2))-H oxidative couplings in indoles are achieved via chelation assistance. These reactions provide access to biologically relevant five- and six-membered substituted cyclopentaindolones, carbazolones, and indenoindolones in high yields and good chemoselectivity employing an air-stable and defined nickel catalyst, (bpy)Ni(OAc)(2). The oxidative cyclizations proceeded either through a six-membered or an unconventional seven-membered nickelacycle. An extensive mechanistic investigation by experiments and theoretical calculations revealed a facile indole's C(2)-H nickelation and a rate-limiting reductive elimination process. This intramolecular oxidative cyclization operates via a probable Ni(II)/Ni(III) pathway involving single-electron oxidation of nickel without the participation of a carbon-based radical.</style></abstract><issue><style face="normal" font="default" size="100%">19</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">13.084</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%">Maibam, Ashakiran</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Colloid and Interface Science</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">600</style></volume><pages><style face="normal" font="default" size="100%">480-491</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 style=&quot;color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, &amp;quot;Segoe UI&amp;quot;, Roboto, Oxygen, Ubuntu, Cantarell, &amp;quot;Fira Sans&amp;quot;, &amp;quot;Droid Sans&amp;quot;, &amp;quot;Helvetica Neue&amp;quot;, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;&quot;&gt;Efficient reduction of nitrogen to ammonia at a minimal cost would require a recherche catalyst tailored by assimilating the inherent electronic and reactive nature of Single Atom Catalysts (SACs) on heteroatom doped-graphene. A full-scale DFT study accounting for disparate descriptions of atomic orbitals and representation of support, has been carried out to identify the most active and recyclable SAC/B-graphene composite as catalyst for Nitrogen Reduction Reaction (NRR). Dual and Multiphilic descriptors derived reactivity pattern of six different metal SACs V, Fe, Ni, Ru, W and Re on periodic and non-periodic paradigms of pristine and BN-pair doped graphene supports, align with the calculated chemisorption efficacy and activation of N&lt;/span&gt;&lt;span style=&quot;box-sizing: inherit; font-size: 12px; line-height: 0; position: relative; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, &amp;quot;Segoe UI&amp;quot;, Roboto, Oxygen, Ubuntu, Cantarell, &amp;quot;Fira Sans&amp;quot;, &amp;quot;Droid Sans&amp;quot;, &amp;quot;Helvetica Neue&amp;quot;, sans-serif; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;&quot;&gt;2&lt;/span&gt;&lt;span style=&quot;color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, &amp;quot;Segoe UI&amp;quot;, Roboto, Oxygen, Ubuntu, Cantarell, &amp;quot;Fira Sans&amp;quot;, &amp;quot;Droid Sans&amp;quot;, &amp;quot;Helvetica Neue&amp;quot;, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;&quot;&gt;. The enzymatic route of nitrogen reduction on three most ideal metal SACs (V, W and Re) culminates Vanadium SAC, a relatively cheaper metal, anchored on BNring-graphene with an energy barrier of ⩽1.24 eV as a highly active and recyclable catalyst for NRR.&lt;/span&gt;&lt;/p&gt;</style></abstract><work-type><style face="normal" font="default" size="100%">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%">8.128</style></custom4></record></records></xml>