Chlorine atom addition reaction to isoprene: A theoretical study
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A study was carried out to investigate the structures and energies of the adduct isomeric radicals from the addition reaction of Cl to isoprene. The geometry of the four isomers of the Cl-isoprene adduct was optimized using the density function theory (DFT)-B3LYP. The energies were computed using the single-point calculations of MP2, MP4, and CCSD(T).
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