caa a22 4500 445384735 CHVBK 20180317143028.0 cr unu---uuuuu 170323e20110301xx s 000 0 eng 10.1007/s10924-010-0263-3 doi (NATIONALLICENCE)springer-10.1007/s10924-010-0263-3 Mechanism of Depolymerization Reaction of Polyethylene Terephthalate: Experimental and Theoretical Studies [Elektronische Daten] [Yusuke Asakuma, Yusuke Yamamura, Kyuya Nakagawa, Kouji Maeda, Keisuke Fukui] The depolymerization reaction of polyethylene terephthalate (PET) was analyzed on the basis of both experimental data and numerical data obtained from quantum chemistry calculations. Various alcohols were used as solvents in the search for the reaction mechanism. The activation energy obtained from the optimized structures of the ground state and the transitional state was compared with our experimental data. Based on these comparisons, it was found that the formation of rings from alkoxyl groups and carbonyl carbon atoms at the transitional state is highly important when the ester bonds of PET are broken. Moreover, the most appropriate alcohol was suggested for the depolymerization reaction. Springer Science+Business Media, LLC, 2010 Polyethylene terephthalate nationallicence Transesterification nationallicence Electrostatic potential distribution nationallicence Asakuma Yusuke Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut Yamamura Yusuke Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut Nakagawa Kyuya Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut Maeda Kouji Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut Fukui Keisuke Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut Journal of Polymers and the Environment Springer US; http://www.springer-ny.com 19/1(2011-03-01), 209-216 1566-2543 19:1<209 2011 19 10924 https://doi.org/10.1007/s10924-010-0263-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10924-010-0263-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Asakuma Yusuke Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut NATIONALLICENCE 700 1- Yamamura Yusuke Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut NATIONALLICENCE 700 1- Nakagawa Kyuya Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut NATIONALLICENCE 700 1- Maeda Kouji Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut NATIONALLICENCE 700 1- Fukui Keisuke Department of Mechanical and Systems Engineering, University of Hyogo, 2167, Shosha, Himeji, Hyogo, Japan aut NATIONALLICENCE 773 0- Journal of Polymers and the Environment Springer US; http://www.springer-ny.com 19/1(2011-03-01), 209-216 1566-2543 19:1<209 2011 19 10924 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer