Conformational and packing energy calculations on ethylene copolymers

Abstract

AbstractA conformational analysis was performed on the isolated chains of ethylene‐propene and ethylene‐1‐butene copolymers. The lowest energy conformations in accordance with the chain repeating distance of polyethylene were used in packing energy calculations. The results of our calculations suggest that both methyl and ethyl groups are tolerated in the crystalline conformation of a single polyethylene chain, but only the methyl group is acceptable in the crystalline state if the packing energies and the lattice deformations are taken into account.