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A new inclusion complex of β-cyclodextrin with sodium maleonitriledithiolate (Na2mnt) was investigated by electronic spectra, induced circular dichroism (ICD), and quantum mechanics (QM) methods. The orientation of the guest anion inside the host cavity was studied by ICD spectra and analyzed by structural optimization using PM3 quantum chemical method. Finally, the inclusion constant was determined by both a linear and a non-linear fitting methods, which were based on the variation of ICD signals of the guest upon inclusion complexation with the host. The inclusion constant of Na2mnt/β-cyclodextrin was estimated to be (2.45 ± 0.15) × 103or (3.10 ± 0.11) × 103 M−1 in solution by these two fitting methods.