Abstract
Some selected diallylamine monomers have been studied with the semiempirical PM3 method as model compounds for N,N-dialkyl-N-2-(alkoxycarbonyl)allylammonium salts, in order to build up a quantitative and qualitative relationship between the experimental cyclopolymerizabilities of the monomers and calculated parameters such as charge, energy, geometrical features, bond orders, local softness values and HOMO–LUMO gaps. The charges on nitrogen, vinyl and allyl carbons, the activation barriers, the local softness values and the HOMO–LUMO gaps are found to represent the polymerizability trend of the monomers in general. Three-dimensional structures have been proposed for the reactants and their transition states by geometry optimizations with PM3.
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