Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate
Photodegradation of polycarbonate (PC) is investigated based on quantum chemical methods with PC models to clarify the effect of substituents at different positions of phenyl rings on the carbonate O-C bond cleavage. Compared to the results without substituents on phenyl rings, the breakage of the c...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-04-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/8/1839 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850180197447368704 |
|---|---|
| author | Xiao Huang Yuuichi Orimoto Yuriko Aoki |
| author_facet | Xiao Huang Yuuichi Orimoto Yuriko Aoki |
| author_sort | Xiao Huang |
| collection | DOAJ |
| description | Photodegradation of polycarbonate (PC) is investigated based on quantum chemical methods with PC models to clarify the effect of substituents at different positions of phenyl rings on the carbonate O-C bond cleavage. Compared to the results without substituents on phenyl rings, the breakage of the carbonate O-C bond is promoted or suppressed when the electron-donating or electron-withdrawing group is placed on the <i>meta</i>- or <i>ortho</i>-positions of the <i>gem</i>-dimethyl groups of phenyl rings, respectively. Moreover, the promotion and suppression of carbonate O-C bond scission are more significant if the substituents are located on the <i>ortho</i>-positions of the <i>gem</i>-dimethyl groups. |
| format | Article |
| id | doaj-art-aafdc3f08a0b43e693b5a90468ffc3b3 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-aafdc3f08a0b43e693b5a90468ffc3b32025-08-20T02:18:15ZengMDPI AGMolecules1420-30492025-04-01308183910.3390/molecules30081839Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in PolycarbonateXiao Huang0Yuuichi Orimoto1Yuriko Aoki2Department of Interdisciplinary Engineering Sciences, Chemistry and Materials Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, JapanDepartment of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, JapanDepartment of Interdisciplinary Engineering Sciences, Chemistry and Materials Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, JapanPhotodegradation of polycarbonate (PC) is investigated based on quantum chemical methods with PC models to clarify the effect of substituents at different positions of phenyl rings on the carbonate O-C bond cleavage. Compared to the results without substituents on phenyl rings, the breakage of the carbonate O-C bond is promoted or suppressed when the electron-donating or electron-withdrawing group is placed on the <i>meta</i>- or <i>ortho</i>-positions of the <i>gem</i>-dimethyl groups of phenyl rings, respectively. Moreover, the promotion and suppression of carbonate O-C bond scission are more significant if the substituents are located on the <i>ortho</i>-positions of the <i>gem</i>-dimethyl groups.https://www.mdpi.com/1420-3049/30/8/1839polycarbonatebond cleavageDFT/TDDFT |
| spellingShingle | Xiao Huang Yuuichi Orimoto Yuriko Aoki Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate Molecules polycarbonate bond cleavage DFT/TDDFT |
| title | Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate |
| title_full | Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate |
| title_fullStr | Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate |
| title_full_unstemmed | Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate |
| title_short | Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate |
| title_sort | mechanistic study of substituent effect on photoinduced o c bond activation in polycarbonate |
| topic | polycarbonate bond cleavage DFT/TDDFT |
| url | https://www.mdpi.com/1420-3049/30/8/1839 |
| work_keys_str_mv | AT xiaohuang mechanisticstudyofsubstituenteffectonphotoinducedocbondactivationinpolycarbonate AT yuuichiorimoto mechanisticstudyofsubstituenteffectonphotoinducedocbondactivationinpolycarbonate AT yurikoaoki mechanisticstudyofsubstituenteffectonphotoinducedocbondactivationinpolycarbonate |