Natural bond orbital analysis of sulfur dioxide adsorption on the Single-Walled Carbon Nano Tube (SWCNT) has been performed. This analysis determines the interaction extent of donor- acceptor in adsorption process using the second order perturbation stabilization energies E(2) (kcal mol- 1). For the transition state, the E(2) values of Lp S107 to sigma*C28 – S107, Lp O108 to sigma*C28 – S107, LpO109 to sigma* C28 – S107, Lp O109 to sigma*C28 – S107 are 12.7, 54.3, 32.9 and 15.55 kcal mol-1, respectively. These indicate the resonance effect of nanotube rings and SO2 molecule at the TS.

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