Results and discussion
The reaction mechanism of chlorine radical initiated isoprene is
analyzed through four different pathways and its subsequent reactions
shown in Scheme 1 . The geometry of the reactant, transition
states, intermediates and products for the above mentioned reaction
mechanism are calculated at M06-2X/6-311+G* level of theory. The
corresponding harmonic vibrational frequency calculations are achieved
by the same level of theory and all transition states are confirmed by
using IRC calculation. In addition to that, a single point energy
calculation for the involved reaction mechanism is carried out by CCSD
(T)/6-311+G* level of theory. The calculated condensed Fukui function
values are used to find the most favorable active site in the reactant
by the nucleophilic\({(f}_{k}^{+})\), electrophilic\({(f}_{k}^{-}\)) and
radical\({(f}_{k}^{-}\)) attack and their corresponding values are
listed in supplementary (Table S1-S4).