Synthesis, Characterization, and DFT of a Novel Reactive Phosphorus Flame Retardant

Fu Yu Sun; Gui Zhe Zhao; Pei Hua Zhao; Qian Qian Tian; Mei Zhang; Ya Qing Liu

doi:10.4028/www.scientific.net/AMR.466-467.293

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 466-467Synthesis, Characterization, and DFT of a Novel...

Synthesis, Characterization, and DFT of a Novel Reactive Phosphorus Flame Retardant

Abstract:

An efficient synthesis of the reactive phosphorus flame retardant had been developed based on triazine. The stepwise synthesis of the functionalized compound 7 was presented. The chemical structure of the product was investigated with 1H NMR and elemental analysis while the thermal stability was studied by TG analysis. The reaction mechanism of 7, which was synthesized from the compound 4 and 6, was investigated using the density functional theory (DFT) of quantum chemistry. At the GGA-PW91/DND level, the geometry optimizations of the reactant and the product were performed, which showed that the calculated results was agreed with that of the experiment.

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Advanced Materials Research (Volumes 466-467)

Pages:

293-297

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.466-467.293

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Online since:

February 2012

Authors:

Fu Yu Sun, Gui Zhe Zhao, Pei Hua Zhao, Qian Qian Tian, Mei Zhang, Ya Qing Liu

Keywords:

Density Function Theory (DFT), Reaction Mechanism, Reactive Flame Retardant, Synthesis, Triazine Derivant

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