May 11 – 16, 2014
Casino Conference Centre
Europe/Prague timezone

Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study

May 13, 2014, 5:15 PM
1h 30m
Casino Conference Centre

Casino Conference Centre

Reitenbergerova 4/95, Mari&#225;nsk&#233; L&#225;zn&#283;, Czech Republic <font color=white>
Poster Chemistry of Actinide and Trans-actinide Elements Poster Session - Chemistry of Actinide and Trans-actinide Elements


Dr nadjia latelli (chemistry)


In the present study we analyze the reaction mechanisms involved by Xanthates (SA(C@S)AO) and Thiocarbonates (OA(C@S)AO) compounds in a reversible addition fragmentation chain transfer (RAFT) polymerization. For the purpose, theoretical calculations have been performed by means of density functional theory (DFT), using the B3LYP, M06, CAM-B3LYP, LC-xPBE exchange correlation functionals and 6-31G⁄ basis sets. Thanks to the transition state theory, the rates of addition and fragmentation reactions were obtained. It is shown that, for these systems, the fragmentation step is more selective than the addition step, and that the range-separated functionals give results close to the experimental trends.

Primary author

Dr nadjia latelli (chemistry)

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