Study of Copolymerization Mechanism between Vinyl-POSS and Citronellal with Quantum Chemistry Program Based on DFT

Di Wang; Zhen Yu Cao; Qi Wang

doi:10.4028/www.scientific.net/AMR.391-392.1498

Paper Titles

Hydrodynamics and Mass Transfer Behavior of a Novel Structured Packing with Diversion Windows
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CFD Simulations and PIV Measurements for Optimization of Flow Pattern in a Sieve Plate Extraction Column
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Mass Transfer Performance of a Novel Structured Packing for Liquid-Liquid Extraction
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Synthesis and Performances Analysis of Imidazoline Quaternary Ammonium Salts Containing Thioureido Group
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Study on Fire Residues in Pure Cotton Fabric Combustion
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Residual Stress and Corrosion Resistance Experimental Analysis of Closed Extruding Fine Blanking Parts Surface
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Preparation and Photocatalytic Properties of TiO₂-CoFe₂O₄ Magnetic Composite Photocatalyst
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Spectral Properties of Alpha-Cu₂(OH/D)₃Br at Room Temperature
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Study of Copolymerization Mechanism between Vinyl-POSS and Citronellal with Quantum Chemistry Program Based on DFT
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Study of Copolymerization Mechanism between Vinyl-POSS and Citronellal with Quantum Chemistry Program Based on DFT

Abstract:

Conventional pesticide applications repeatedly failed to adequately control mosquito and sandfly populations in desert areas, due to effects of intense heat, blowing sand, ultraviolet light and/or combinations of them under severe environmental conditions. The citronellal was copolymerized with vinyl-POSS to enhance the resistant to ultraviolet radiation and thermal stability. The polymerization process between vinyl-POSS and citronellal were simulated by using Dmol³ program of MS software based on DFT. The calculation results showed that the double bonds in vinyl-POSS were initiated easily by phenyl radical, at the same time some double bonds in citronellal were also initiated. After the initiation process, the copolymerization between vinyl-POSS initiated by phenyl radical and citronellal was firstly processed. When the double bonds in vinyl-POSS were run out, the self-polymerizations of citronellal were processed.