Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone

• Main Authors: Atichart Silawanich, Sairoong Muangpil, Nawee Kungwan, Puttinan Meepowpan, Winita Punyodom, Narin Lawan
• Format: Journal
• Published: 2018
• Subjects: Biochemistry, Genetics and Molecular Biology; Chemistry; Physics and Astronomy
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84971432082&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/55167
• Institution: Chiang Mai University

© 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...