Open AccessThe Reaction Mechanism of Ring-opening Polymerization of ε-Caprolactone Using Bis(benzoylacetonato)zirconium(IV) Catalyst With PM3 Semi-Empirical Method
Author(s) -
Ratu Evina Dibiyantini,
Muhammad Yusuf
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1811/1/012056
Subject(s) - zirconium , polycaprolactone , materials science , polymerization , caprolactone , catalysis , polymer , deprotonation , monomer , polymer chemistry , ring opening polymerization , metal , chemical engineering , chemistry , composite material , organic chemistry , metallurgy , ion , engineering
Acknowledged that polycaprolactone (PCL) is one of the prospective polymer category. This is due to PCL has a great mechanical properties, biodegradability, and excellent mixing ability with various other polymers. The effective technique to get PCL is through the ring opening polymerization (ROP) of caprolactone (ε-CL) using metal catalyst. The aims of this research was to determine a reasonable reaction mechanism of the ROP of ε -CL using bis(benzoylacetonato)zirconium(IV) chloride catalyst. In this investigation the PM3 semi-empirical method was assigned to calculate the monomer, intermediate structures, and polymer structure. Then, to compute and visualize geometry structure was employed by using the HyperChem 8.0 program. This software operates on the Windows 07 system. The calculation results imply that to get PCL using bis(benzoylacetonato)zirconium(IV) catalyst required a few steps i.e. coordination ε-CL in metal center, χ-CL deprotonation, the insertion of ε–CL, and propagation of the chain.