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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Original Russian Text © M.E. Solov’ev, I.V. Shumilov, 2006, published in Vysokomolekulyarnye Soedineniya, Ser. B, 2006, Vol. 48, No. 10, pp. 1921–1924.
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Solov’ev, M.E., Shumilov, I.V. Quantum-chemical study of degradation during stretching of small-molecule analogs of cis-and trans-polyisoprene segments by their end atoms. Polym. Sci. Ser. B 48, 287–289 (2006). https://doi.org/10.1134/S1560090406090156
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DOI: https://doi.org/10.1134/S1560090406090156