A new organic-inorganic hybrid compound based on sulfate: Structural characterization, DFT study, Hirshfeld analysis, and electrical, vibrational and thermal properties

Dhouib, Ikram; Ouasri, Ali; Guionneau, Philippe; Elaoud, Zakaria

doi:10.1016/j.jpcs.2022.110654

Cited by 2 publications

(1 citation statement)

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“…Geometry optimization for reactants, products, and transition states (TS), alongside intrinsic reaction coordinate (IRC) derivation, was performed at the B3LYP/6-31g* – level, incorporating D3BJ , correction for enhanced accuracy. Generally, the B3LYP/6-31g* level with D3BJ correction efficiently obtains reasonable geometries. – Stable structures were confirmed, with no imaginary frequency observed for the reactants and products. Each TS featured one imaginary frequency and IRC connected reactants and products, proving a saddle point.…”

Section: Computational Analysismentioning

confidence: 99%

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Meng,

Ye,

Yang

2023

Macromolecules

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As an important polymer in conventional applications, the service stability and biodegradability of poly(butylene adipate-co-terephthalate) (PBAT) have been well explored. However, the CO 2 production mechanism during the photooxidation process remains unclear. Herein, CO 2 production pathways in the photo-oxidative degradation of PBAT were investigated via calculations and experiments. A simulation strategy was established based on time-dependent density functional theory, and results show that ultraviolet (UV) radiation promotes the decarboxylation of poly(butylene terephthalate) under oxygen-free conditions, along with the oxidation and decomposition of poly(butylene adipate) segments under oxygen-rich conditions. Hole−electron analysis indicates that UV radiation alters the bonding states, lowering the energy barriers for the key reactions. In situ Fourier transform infrared spectroscopy and outdoor aging experiments substantiate the calculation results. Hence, this work sheds light on the photo-oxidative behavior of PBAT, enhancing our understanding of its application potential.

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Section: Computational Analysismentioning

confidence: 99%

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Meng,

Ye,

Yang

2023

Macromolecules

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Optical and electric properties of the organic-inorganic hybrid bis(2-amino-5-picolinium) Tetrachlorocobaltate(II) [(C6H9N2)2CoCl4]

Ghoudi,

Chaabane,

Naouari

et al. 2024

Inorganic Chemistry Communications

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A new organic-inorganic hybrid compound based on sulfate: Structural characterization, DFT study, Hirshfeld analysis, and electrical, vibrational and thermal properties

Cited by 2 publications

References 57 publications

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Optical and electric properties of the organic-inorganic hybrid bis(2-amino-5-picolinium) Tetrachlorocobaltate(II) [(C6H9N2)2CoCl4]

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A new organic-inorganic hybrid compound based on sulfate: Structural characterization, DFT study, Hirshfeld analysis, and electrical, vibrational and thermal properties

Cited by 2 publications

References 57 publications

Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Optical and electric properties of the organic-inorganic hybrid bis(2-amino-5-picolinium) Tetrachlorocobaltate(II) [(C6H9N2)2CoCl4]

Contact Info

Product

Resources

About

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments