<?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%">Phalgune, Usha D.</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Rajamohanan, P. R.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives</style></title><secondary-title><style face="normal" font="default" size="100%">Magnetic Resonance in Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1</style></keyword><keyword><style  face="normal" font="default" size="100%">2</style></keyword><keyword><style  face="normal" font="default" size="100%">4-triazole-5-thiones</style></keyword><keyword><style  face="normal" font="default" size="100%">C-13</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">GIAO</style></keyword><keyword><style  face="normal" font="default" size="100%">N-15</style></keyword><keyword><style  face="normal" font="default" size="100%">NMR</style></keyword><keyword><style  face="normal" font="default" size="100%">Regioisomers</style></keyword><keyword><style  face="normal" font="default" size="100%">tautomers</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">12</style></number><publisher><style face="normal" font="default" size="100%">WILEY-BLACKWELL</style></publisher><pub-location><style face="normal" font="default" size="100%">111 RIVER ST, HOBOKEN 07030-5774, NJ USA</style></pub-location><volume><style face="normal" font="default" size="100%">51</style></volume><pages><style face="normal" font="default" size="100%">767-774</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Density functional theory (DFT)/Becke-Lee-Yang-Parr (B3LYP) and gauge-including atomic orbital (GIAO) calculations were performed on a number of 1,2,4-triazole derivatives, and the optimized structural parameters were employed to ascertain the nature of their predominant tautomers. C-13 and N-15 NMR chemical shifts of 3-substituted 1,2,4-triazole-5-thiones and their propargylated derivatives were calculated via GIAO/DFT approach at the B3LYP level of theory with geometry optimization using a 6-311++G** basis set. A good agreement between theoretical and experimental C-13 and N-15 NMR chemical shifts could be found for the systems investigated. The data generated were useful in predicting N-15 chemical shifts of all the nitrogen atoms of the triazole ring, some of which could not be obtained in solution state N-15 HMBC/HSQC NMR measurements. The energy profile computed for the dipropargylated derivatives was found to follow the product distribution profile of regioisomers formed during propargylation of 1,2,4-triazole thiones. Copyright (c) 2013 John Wiley &amp;amp; Sons, Ltd.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">12</style></issue><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;1.559&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%">Shinde, Valmik S.</style></author><author><style face="normal" font="default" size="100%">Mane, Manoj V.</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Mallick, Arijit</style></author><author><style face="normal" font="default" size="100%">Patil, Nitin T.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Gold(I)/chiral brønsted acid catalyzed enantioselective hydroamination-hydroarylation of alkynes: effect of remote hydroxyl group in the reactivity and enantioselectivity</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry - A European Journal</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2015</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%">21</style></volume><pages><style face="normal" font="default" size="100%">975-979</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><issue><style face="normal" font="default" size="100%">3</style></issue><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%">5.771</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%">Vipin Raj, K.</style></author><author><style face="normal" font="default" size="100%">Dhote, Pawan S. S.</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Ramana, Chepuri V. V.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Gold-catalyzed complementary nitroalkyne internal redox process: a DFT study</style></title><secondary-title><style face="normal" font="default" size="100%">Frontiers in Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">alpha-Oxo Gold Carbene</style></keyword><keyword><style  face="normal" font="default" size="100%">cycloisomerization</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT calculation</style></keyword><keyword><style  face="normal" font="default" size="100%">Gold-catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">internal redox</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%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">9</style></volume><pages><style face="normal" font="default" size="100%">689780</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Gold-catalysis, in this century, is one of the most emerging and promising new areas of research in organic synthesis. During the last two decades, a wide range of distinct synthetic methodologies have been unveiled employing homogeneous gold catalysis and aptly applied in the synthesis of numerous natural products and biologically active molecules. Among these, the reactions involving alpha-oxo gold carbene/alpha-imino gold carbene intermediates are of contemporary interest, in view of their synthetic potential and also due to the need to understand the bonding involved in these complexes. In this manuscript, we document the theoretical investigations on the regio-selectivity dependence of substitution on the gold-catalyzed cycloisomerization of o-nitroarylalkyne derivatives. We have also studied the relative stabilities of alpha-oxo gold carbene intermediates.</style></abstract><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%">5.221</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%">Gour, Kritika</style></author><author><style face="normal" font="default" size="100%">Pramanik, Debjit</style></author><author><style face="normal" font="default" size="100%">Dash, Soumya Ranjan</style></author><author><style face="normal" font="default" size="100%">Shinde, Dipak Dattatray</style></author><author><style face="normal" font="default" size="100%">Venugopal, Geethu</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Rath, Arup K.</style></author><author><style face="normal" font="default" size="100%">Sen, Sakya S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Germylene mediated reductive C-C and C-N coupling of an isocyanide and its device application</style></title><secondary-title><style face="normal" font="default" size="100%">Angewandte Chemie-International Edition</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Germylene</style></keyword><keyword><style  face="normal" font="default" size="100%">hole transport layer</style></keyword><keyword><style  face="normal" font="default" size="100%">Isocyanide</style></keyword><keyword><style  face="normal" font="default" size="100%">reductive coupling</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2025</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">64</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	We have demonstrated a unique reductive coupling of 4-iodophenyl isocyanide, facilitated by a perimidine-based N-heterocyclic germylene (NHGe), which yields a bis-spirogerma compound featuring simultaneous C-C and C-N bond formation. This reaction, which leads to the oxidation of germanium from +2 to +4, represents a significant departure from previously documented isocyanide-germylene interactions. The product exhibits extensive conjugation across its bicyclic C4Ge2N2 framework, conferring distinct photophysical properties, including prominent orange luminescence in both solution and solid states. The photophysical properties are supported by the TD-DFT calculations confirming an n -&amp;gt;pi* transition. The potential application of this compound in optoelectronic devices, particularly as a hole transport layer in PbS quantum dot solar cells, is also explored, with promising preliminary results.&lt;/p&gt;
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	Foreign&lt;/p&gt;
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