Please use this identifier to cite or link to this item:
|Title:||Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone|
|Keywords:||Biochemistry, Genetics and Molecular Biology|
Physics and Astronomy
|Abstract:||© 2016 Elsevier B.V. The initiators used in the ring-opening polymerization (ROP) were theoretically studied. The ROP of ε-caprolactone initiated by Ti (IV) alkoxides were investigated using high level adiabatic mapping B3LYP/LANL2DZ calculations. The initiators were modeled to be four types; Ti (IV) n-propoxide, Ti (IV) n-butoxide, Ti (IV) 2-ethylhexoxide and Ti (IV) t-butoxide, in order to investigate the efficiency of Ti (IV) alkoxides as initiators. The reactivity of modeled initiators was compared with the experimental results and other theoretical work. The calculated results showed that the first step of reaction is the rate limiting step of the ROP. The efficiency of initiators can be ranked as Ti (IV) n-propoxide > Ti (IV) n-butoxide > Ti (IV) 2-ethylhexoxide > Ti (IV) t-butoxide. The calculated results are in good agreement with experimental results.|
|Appears in Collections:||CMUL: Journal Articles|
Files in This Item:
There are no files associated with this item.
Items in CMUIR are protected by copyright, with all rights reserved, unless otherwise indicated.