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The structures of thiacalix[2]thianthrene, p-tert-butylthiacalix[2]thianthrene and their complexes with Zn2+, Cd2+ and Hg2+ were obtained using B3LYP/LanL2DZ and HF/LanL2DZ calculations. The structures of the most stable conformers of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene optimized at either the B3LYP/LanL2DZ or HF/LanL2DZ level are in good agreement with their corresponding...