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

© 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...

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Main Authors: Atichart Silawanich, Sairoong Muangpil, Nawee Kungwan, Puttinan Meepowpan, Winita Punyodom, Narin Lawan
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/55167
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spelling th-cmuir.6653943832-551672018-09-05T03:13:36Z Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone Atichart Silawanich Sairoong Muangpil Nawee Kungwan Puttinan Meepowpan Winita Punyodom Narin Lawan Biochemistry, Genetics and Molecular Biology Chemistry Physics and Astronomy © 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. 2018-09-05T02:52:39Z 2018-09-05T02:52:39Z 2016-08-15 Journal 2210271X 2-s2.0-84971432082 10.1016/j.comptc.2016.05.017 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
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Biochemistry, Genetics and Molecular Biology
Chemistry
Physics and Astronomy
spellingShingle Biochemistry, Genetics and Molecular Biology
Chemistry
Physics and Astronomy
Atichart Silawanich
Sairoong Muangpil
Nawee Kungwan
Puttinan Meepowpan
Winita Punyodom
Narin Lawan
Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
description © 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.
format Journal
author Atichart Silawanich
Sairoong Muangpil
Nawee Kungwan
Puttinan Meepowpan
Winita Punyodom
Narin Lawan
author_facet Atichart Silawanich
Sairoong Muangpil
Nawee Kungwan
Puttinan Meepowpan
Winita Punyodom
Narin Lawan
author_sort Atichart Silawanich
title Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
title_short Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
title_full Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
title_fullStr Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
title_full_unstemmed Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
title_sort theoretical study of efficiency comparison of ti (iv) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84971432082&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/55167
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