DFT Method Study on Thermodynamics of Ring Opening Polymerization
Ring opening polymerization is an important part of polymer chemistry.Ring opening polymerization of ring ethers is a representative type of ring opening polymerization.In this paper,DFT method and Gauss quantum chemistry calculation software are used to obtain the structural data and thermodynamic data of ring opening polymerization of dioxane for propylene oxide,tetrahydrofuran,1,3-dioxane,1,4-dioxane,1,3,5-trioxane and other monomers through structural optimization and energy calculation.The calculation results indicate that the tension of ternary and quaternary cyclic monomers is high,and the tendency for ring opening polymerization is greater.Among the six membered rings,1,3,5-dioxane is prone to ring opening due to its high energy caused by the strong repulsion of oxygen atoms.
ring opening polymerizationenergy calculationmonomer ring tension1,3,5-dioxane
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