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A simple Hückel molecular orbital (SHMO) calculation was performed by Matlab programming for carbon nanotube of CNT(5,5) doped with vacancy,Stone-Wales defect, N and B atoms.The calculated π-electron density and frontier molecular orbitals (HOMO and LUMO) provide a basis to understand the chemical properties of doped CNTs.The homogenous π-electron distribution is broken by the electronic character of the dopants.Furthermore, the dopants and/or nearby carbon atoms possess larger contribution to both HOMO and LUMO, suggesting the reaction selectivity of doped species to nucleophile and/or electrophile.In addition, the calculated HOMO LUMO gaps well reflect the electrical conductivity of doped CNTs.The SHMO calculations are in agreement with the experimental and theoretical results elsewhere.