Property and quantum chemical investigation of poly(ethyl a-cyanoacrylate)

The poly(ethyl a-cyanoacrylate) (PEtCNA) was synthesized by anionic polymerization. With the composed PEtCNA, its IR spectrum, 1HNMR spectrum and configuration are measured. Meanwhile, molecular geometry, electronic structure, IR spectrum and thermodynamic property of reactant and transition state on the reaction potential energy level of ethyl a-cyanoacrylate with hydroxyl have been completely optimized and calculated for the first time by the density functional theory DFT-B3LYP method and on the level of 6-31CG* group. The order of 1010 sK1 of initiating rate constant in gas phase was obtained for the reaction. These were reported the quantum chemical calculation results so as to deepen researches on the relationship between structure and properties. q 2004 Elsevier B.V. All rights reserved