<?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><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%">Kumawat, Jugal</style></author><author><style face="normal" font="default" size="100%">Dhamaniya, Sunil</style></author><author><style face="normal" font="default" size="100%">Subaramanian, Murugan</style></author><author><style face="normal" font="default" size="100%">Balaraman, Ekambaram</style></author><author><style face="normal" font="default" size="100%">Kumar Gupta, Virendra</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Grubbs, Robert H.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Insights into the nature of self-extinguishing external donors for ziegler-natta catalysis: a combined experimental and DFT study</style></title><secondary-title><style face="normal" font="default" size="100%">ChemCatChem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">donors</style></keyword><keyword><style  face="normal" font="default" size="100%">non-covalent interactions</style></keyword><keyword><style  face="normal" font="default" size="100%">self-extinguishing</style></keyword><keyword><style  face="normal" font="default" size="100%">Ziegler-Natta catalysis</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%">JAN </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">13</style></volume><pages><style face="normal" font="default" size="100%">674-681</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Developing donors for Ziegler-Natta (ZN) catalysis to control the polymerization reaction and produce polymers with desirable properties has always been challenging due to the multi-component nature of the catalytic systems. Here, we have developed a new synthetic protocol for making two external donors, D-1 (2,2,2-trifluoroethyl myristate) and D-2 (2,2,2-trifluoroethyl palmitate) that show self-extinguishing properties, followed by a systematic DFT study to understand this peculiar property of these donors. D-1 and D-2 can undergo parallel reactions with aluminum and titanium species present in the system to produce ketones and aldehydes, which are poisons for ZN catalytic systems, thus explaining their self-extinguishing nature. The non-covalent interaction between the long alkyl chain of the donors with the surface plays a vital role in determining the donors ` self-extinguishing nature. There is a significant thermodynamic preference for the binding of the donor with the longer alkyl chain at the titanium center. The current work, therefore, provides interesting insights into how self-extinguishing donors function in ZN catalytic systems.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><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 (Early Access Date: 2020)&lt;/p&gt;
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