<?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%">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;
</style></custom3><custom4><style face="normal" font="default" size="100%">5.686
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