A molecular dynamics study of epoxidized oligobutadienes with different microstructures

The thermal behavior of epoxidized oligobutadienes with cis and trans microstructures was studied and their comparative analysis was performed by means of molecular dynamics simulation. The extended conformation is retained in the epoxidized trans-isomer, whereas molecules with the cis arrangement of epoxide units acquire the random-coil conformation. The reasons behind the fact that the activity of the cis bond in cis-blocks is lower than in mixed or trans-blocks, although the oligomer with the cis microstructure has a higher reactivity, are discussed.