On the chlorides of C₂₆ fullerene. A theoretical study

Abstract

Based on D_3hC₂₆ fullerene, a systematic investigation of 48 C₂₆Cl₂ isomers has been performed using second-order Møller–Plesset perturbation theory. Equilibrium structures, reaction energies, strain energies, and the stability patterns of these systems have been studied. The results showed that the addition reactions were highly exothermic and C₂₆Cl₂ was more stable than C₂₆ from a thermo-chemical standpoint. An analysis of the π-orbital axis vector indicated that the chemical reactivity of C₂₆ was the result of high strain. The stability pattern of C₂₆Cl₂ isomers was further investigated and the results revealed that type(β) carbons were the active site of the reactive mechanisms. Then C₂₆Cl_n (n = 4, 6, 8) systems were further studied. The calculation results showed that these addition reactions were highly exothermic and C₂₆Cl_n were more stable than C₂₆ also. Moreover, from the view of thermodynamics it should be possible to detect C₂₆Cl₂. The ¹³C NMR chemical shifts investigation of the most stable C₂₆Cl₂ was performed.