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dc.contributor.authorChanchai Sattayanonen_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorWinita Punyodomen_US
dc.contributor.authorPuttinan Meepowpanen_US
dc.contributor.authorSiriporn Jungsuttiwongen_US
dc.description.abstractA theoretical investigation of the ring-opening polymerization (ROP) mechanism of ε-caprolactone (CL) with tin(II) alkoxide, Sn(OR)2 initiators (R = n-C4H9, i-C4H9, t-C4H9, n-C6H13, n-C 8H17) was studied. The density functional theory at B3LYP level was used to perform the modeled reactions. A coordination-insertion mechanism was found to occur via two transition states. Starting with a coordination of CL onto tin center led to a nucleophilic addition of the carbonyl group of CL, followed by the exchange of alkoxide ligand. The CL ring opening was completed through classical acyl-oxygen bond cleavage. The reaction barrier heights of ε-caprolactone with different initiators were calculated using potential energy profiles. The reaction of ε-caprolactone with Sn(OR)2 having R = n-C4H9 has the least value of barrier height compared to other reactions. The rate constants for each reaction were calculated using the transition state theory with TheRATE program. The rate constants are in good agreement with available experimental data. © 2013 Springer-Verlag Berlin Heidelberg.en_US
dc.subjectChemical Engineeringen_US
dc.subjectComputer Scienceen_US
dc.titleTheoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxidesen_US
article.title.sourcetitleJournal of Molecular Modelingen_US
article.volume19en_US Mai Universityen_US Rajathanee Universityen_US
Appears in Collections:CMUL: Journal Articles

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