Quantum-chemical study of degradation during stretching of small-molecule analogs of cis-and trans-polyisoprene segments by their end atoms |
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Authors: | M E Solov’ev I V Shumilov |
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Institution: | (1) Yaroslavl State Technical University, Moskovskii pr. 88, Yaroslavl, 150023, Russia |
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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. |
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