The Reaction Mechanism of Ring-opening Polymerization of ε-Caprolactone Using Bis(benzoylacetonato)zirconium(IV) Catalyst With PM3 Semi-Empirical Method

Dibyantini, Ratu Evina (2020) The Reaction Mechanism of Ring-opening Polymerization of ε-Caprolactone Using Bis(benzoylacetonato)zirconium(IV) Catalyst With PM3 Semi-Empirical Method. In: The 2nd International Conference on Sciences and Technology Applications (ICOSTA) 2020, 3 Nov 2020, Medan.

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Official URL: https://iopscience.iop.org/article/10.1088/1742-65...

Abstract

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.

Item Type: Conference or Workshop Item (Paper)
Contributors:
ContributionNameNIDN/NIDK
ReviewerSilaban, Ramlannidn0018066008
ReviewerSuyanti, Retno Dwinidn0026016602
Keywords: Bis(benzoylacetonato)zirconium(IV) chloride;PM3 semi-empiris method; Polycaprolactone (PCL)
Subjects: L Education > LB Theory and practice of education
L Education > LB Theory and practice of education > LB2300 Higher Education
L Education > LB Theory and practice of education > LB2300 Higher Education > LB2331.7 Teaching personnel
L Education > LB Theory and practice of education > LB2300 Higher Education > LB2361 Curriculum
Q Science > QD Chemistry
Q Science > QD Chemistry > QD625 Radiation chemistry
Q Science > QD Chemistry > QD71 Analytical chemistry
Divisions: Fakultas Matematika dan Ilmu Pengetahuan Alam > Pendidikan Kimia
Depositing User: Mrs Catur Dedek Khadijah
Date Deposited: 18 Nov 2021 09:03
URI: http://digilib.unimed.ac.id/id/eprint/43822

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