DFT-Based Mechanistic Study of Bifunctional Al-Porphyrin Catalyst for CO 2 /PO and TsNCO Polymerizations toward Polycarbonates and Polyurethanes

Manussada Ratanasak; Yuwanda Injongkol; Yasuteru Shigeta

doi:10.1039/d6cp00190d

January 1, 2026Physical Chemistry Chemical Physics

DFT-Based Mechanistic Study of Bifunctional Al-Porphyrin Catalyst for CO 2 /PO and TsNCO Polymerizations toward Polycarbonates and Polyurethanes

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Key Points

To clarify the mechanisms of Al(III)-porphyrin-catalyzed copolymerization of propylene oxide with CO2 and p-toluenesulfonyl isocyanate.
Used density functional theory calculations to analyze reactions.
Focused on copolymerization mechanisms with CO2 and TsNCO.
Investigated Al(III)-porphyrin as a bifunctional catalyst.
Identified distinct reactivity patterns during polymerizations.
Demonstrated efficient pathways for producing polyurethanes.

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Implication

DFT analysis reveals the reactivity of Al-porphyrin catalyst in CO2 and propylene oxide polymerizations, suggesting efficient pathways for polyurethanes.

Abstract

Density functional theory (DFT) calculations were used to clarify the mechanisms behind Al(III)-porphyrin-catalyzed copolymerization of propylene oxide (PO) with CO 2 and p-toluenesulfonyl isocyanate (TsNCO). Our research showed distinct reactivity...

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Ratanasak et al. (2026) studied this question.

synapsesocial.com/papers/69acc57d32b0ef16a404fb36 https://doi.org/10.1039/d6cp00190d

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DFT-Based Mechanistic Study of Bifunctional Al-Porphyrin Catalyst for CO 2 /PO and TsNCO Polymerizations toward Polycarbonates and Polyurethanes

Key Points

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Implication

Abstract

Discussion

Cite This Study

DFT-Based Mechanistic Study of Bifunctional Al-Porphyrin Catalyst for CO 2 /PO and TsNCO Polymerizations toward Polycarbonates and Polyurethanes

Key Points

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Implication

Abstract

Discussion

Cite This Study

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