Quantum-chemical study of degradation during stretching of small-molecule analogs of cis-and trans-polyisoprene segments by their end atoms

Abstract

A change in the electronic structure and the influence of force on the deformation of molecules of cis-and trans-3-methylhex-3-ene under their stretching by application of a harmonic potential to the end carbon atoms was studied via the semiempirical quantum-chemical method PM3. The maximum force at which the molecule breaks was estimated; it was shown that this value is slightly dependent on the double bond configuration. With the use of molecular dynamics simulation, it was revealed that the local temperature of a molecule can rise to 1000 K during the degradation process.