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Effects of alkoxide alteration on the ring-opening polymerization of ε-caprolactone initiated by n-Bu$_{3}$SnOR: a DFT study

Content Provider	Springer Nature Link
Author	Sattayan, Chanchai Sontising, Watit Limwanich, Wanich Meepowpan, Puttinan Punyodom, Winita Kungwan, Nawee
Copyright Year	2014
Abstract	The ring-opening polymerization (ROP) of ε-caprolactone (CL) initiated by tributyltin alkoxides (n-Bu$_{3}$SnOR), where R = methyl (Me), ethyl (Et), propyl (Pr), and butyl (Bu), was investigated using density functional theory at B3LYP level with mixed basis set. A coordination–insertion mechanism with two transition states was found for all ROP reactions: (1) starting with a coordination of CL onto Sn center led to a nucleophilic addition of the carbonyl group of CL, (2) followed by the exchange of alkoxide ligand with Sn atom and the ROP of CL was completed through classical acyl-oxygen bond cleavage. The barrier heights of all reactions with different initiators were calculated using potential energy profiles. All ROP reactions initiated with n-Bu$_{3}$SnOR demonstrated exothermic reaction and the rate-determining step was the first transition state. The ROP of CL with n-Bu$_{3}$SnOMe has the smallest value of barrier height compared to other reactions. Moreover, the activation energies for all ROP reactions, calculated using the transition state theory with TheRATE program, are in good agreement with available experimental data.
Starting Page	695
Ending Page	703
Page Count	9
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	26
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2014-10-21
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ring-opening polymerization Density functional theory ε-Caprolactone Tributyltin alkoxides Transition state theory Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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