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).