DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base
Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, Xinjie [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2023 |
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| Schlagwörter: |
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| Anmerkung: |
© Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 |
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| Übergeordnetes Werk: |
Enthalten in: Chemical Research in Chinese Universities - Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012, 39(2023), 5 vom: 03. Mai, Seite 772-776 |
|---|---|
| Übergeordnetes Werk: |
volume:39 ; year:2023 ; number:5 ; day:03 ; month:05 ; pages:772-776 |
| Links: |
|---|
| DOI / URN: |
10.1007/s40242-023-3034-0 |
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| Katalog-ID: |
SPR053298942 |
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| 520 | |a Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. | ||
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| 650 | 4 | |a Density functional theory calculation |7 (dpeaa)DE-He213 | |
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| 700 | 1 | |a Yue, Tianjun |4 aut | |
| 700 | 1 | |a Kang, Xiaohui |4 aut | |
| 700 | 1 | |a Ren, Weimin |4 aut | |
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10.1007/s40242-023-3034-0 doi (DE-627)SPR053298942 (SPR)s40242-023-3034-0-e DE-627 ger DE-627 rakwb eng Wang, Xinjie verfasserin aut DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. Cyclic trithiocarbonate (dpeaa)DE-He213 Density functional theory calculation (dpeaa)DE-He213 Ring-opening polymerization (dpeaa)DE-He213 Sulfur-containing polymer (dpeaa)DE-He213 Ren, Baihao aut Zhao, Jinzhuo aut Yue, Tianjun aut Kang, Xiaohui aut Ren, Weimin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 39(2023), 5 vom: 03. Mai, Seite 772-776 (DE-627)SPR03290777X nnns volume:39 year:2023 number:5 day:03 month:05 pages:772-776 https://dx.doi.org/10.1007/s40242-023-3034-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER AR 39 2023 5 03 05 772-776 |
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10.1007/s40242-023-3034-0 doi (DE-627)SPR053298942 (SPR)s40242-023-3034-0-e DE-627 ger DE-627 rakwb eng Wang, Xinjie verfasserin aut DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. Cyclic trithiocarbonate (dpeaa)DE-He213 Density functional theory calculation (dpeaa)DE-He213 Ring-opening polymerization (dpeaa)DE-He213 Sulfur-containing polymer (dpeaa)DE-He213 Ren, Baihao aut Zhao, Jinzhuo aut Yue, Tianjun aut Kang, Xiaohui aut Ren, Weimin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 39(2023), 5 vom: 03. Mai, Seite 772-776 (DE-627)SPR03290777X nnns volume:39 year:2023 number:5 day:03 month:05 pages:772-776 https://dx.doi.org/10.1007/s40242-023-3034-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER AR 39 2023 5 03 05 772-776 |
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10.1007/s40242-023-3034-0 doi (DE-627)SPR053298942 (SPR)s40242-023-3034-0-e DE-627 ger DE-627 rakwb eng Wang, Xinjie verfasserin aut DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. Cyclic trithiocarbonate (dpeaa)DE-He213 Density functional theory calculation (dpeaa)DE-He213 Ring-opening polymerization (dpeaa)DE-He213 Sulfur-containing polymer (dpeaa)DE-He213 Ren, Baihao aut Zhao, Jinzhuo aut Yue, Tianjun aut Kang, Xiaohui aut Ren, Weimin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 39(2023), 5 vom: 03. Mai, Seite 772-776 (DE-627)SPR03290777X nnns volume:39 year:2023 number:5 day:03 month:05 pages:772-776 https://dx.doi.org/10.1007/s40242-023-3034-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER AR 39 2023 5 03 05 772-776 |
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10.1007/s40242-023-3034-0 doi (DE-627)SPR053298942 (SPR)s40242-023-3034-0-e DE-627 ger DE-627 rakwb eng Wang, Xinjie verfasserin aut DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. Cyclic trithiocarbonate (dpeaa)DE-He213 Density functional theory calculation (dpeaa)DE-He213 Ring-opening polymerization (dpeaa)DE-He213 Sulfur-containing polymer (dpeaa)DE-He213 Ren, Baihao aut Zhao, Jinzhuo aut Yue, Tianjun aut Kang, Xiaohui aut Ren, Weimin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 39(2023), 5 vom: 03. Mai, Seite 772-776 (DE-627)SPR03290777X nnns volume:39 year:2023 number:5 day:03 month:05 pages:772-776 https://dx.doi.org/10.1007/s40242-023-3034-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER AR 39 2023 5 03 05 772-776 |
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10.1007/s40242-023-3034-0 doi (DE-627)SPR053298942 (SPR)s40242-023-3034-0-e DE-627 ger DE-627 rakwb eng Wang, Xinjie verfasserin aut DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. Cyclic trithiocarbonate (dpeaa)DE-He213 Density functional theory calculation (dpeaa)DE-He213 Ring-opening polymerization (dpeaa)DE-He213 Sulfur-containing polymer (dpeaa)DE-He213 Ren, Baihao aut Zhao, Jinzhuo aut Yue, Tianjun aut Kang, Xiaohui aut Ren, Weimin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 39(2023), 5 vom: 03. Mai, Seite 772-776 (DE-627)SPR03290777X nnns volume:39 year:2023 number:5 day:03 month:05 pages:772-776 https://dx.doi.org/10.1007/s40242-023-3034-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER AR 39 2023 5 03 05 772-776 |
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DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base |
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DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base |
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Wang, Xinjie |
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Chemical Research in Chinese Universities |
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Wang, Xinjie Ren, Baihao Zhao, Jinzhuo Yue, Tianjun Kang, Xiaohui Ren, Weimin |
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10.1007/s40242-023-3034-0 |
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dft-supported mechanistic understanding of the ring-opening polymerization of cyclic trithiocarbonates mediated by organic base |
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DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base |
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Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 |
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Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 |
| abstract_unstemmed |
Abstract Sulfur-rich polymers are endowed with several enhanced features, such as high refractive index and excellent thermal and mechanical properties, owing to the incorporation of sulfur atoms into the polymer main chain. As an important category of sulfur-rich polymers, polytrithiocarbonates can be efficiently synthesized through ring-opening polymerization(ROP) of cyclic trithiocarbonates(CTCs) mediated by 1,5,7-triazabicyclo[4.4.0] dec-5-ene(TBD) and benzyl mercaptan(BnSH). However, the mechanistic investigations of this reaction are limited. In this study, we attempted to understand this reaction by simulating chain initiation, propagation, and termination in the ROP of CTCs using density functional theory(DFT) calculations. As demonstrated, the acceleration of the ROP of δ-CTC by BnSH can be attributed to the smaller size of $ BnS^{−} $ compared to TBD when nucleophilic attacking, and [TBDH]+ enhancing the interaction with the monomer and stabilizing the generated active species in the initiating process. In addition, the ability of BnSH to tune the topological structures of the final polymers is ascribed to the suppressed transesterification between the thiolate species and the first trithiocarbonate unit initiated by $ BnS^{−} $. Furthermore, the limitations that hinder the ROP of five- and six-membered CTCs under general conditions are the unfavored thermodynamic factors, wherein the ROP of six-membered CTC is possible below −75 °C. © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2023 |
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DFT-supported Mechanistic Understanding of the Ring-opening Polymerization of Cyclic Trithiocarbonates Mediated by Organic Base |
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Ren, Baihao Zhao, Jinzhuo Yue, Tianjun Kang, Xiaohui Ren, Weimin |
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