In this paper, the method of DFT-B3LYP was firstly used to optimize the geometry configurations of 1,4,7,10-tetrakis（2-hydroxyethyl）-1, 4,7,10-tetra-azacyclododecane（thecl2） and it＇s Na^＋ complex, [Na（thecl2）]^＋, at the 6-31G（d） level, the vibration frequency and bond energy of [Na（thecl2）]^＋ , then, was calculated. The result shows that the complex [Na（thecl2）]^＋ have two configurations of hepta-, and octa-coordination. They are both received in experimentation for close energies. Evidently, coordinate bond of Na^＋ -O is stro...
