<?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%">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></records></xml>