Abstract Intermolecular charge-transfer (CT) spectra of 3-thioxo-5-oxo-, 5-thioxo-3-oxo-, and 3, 5-dithioxo-derivatives of 2, 7-dimethyl-[1, 2, 4]-triazepine 1: 1 molecular complexes with molecular iodine were studied in the UV-visible region. Equilibrium constants and free energy changes of the formed complexes were determined in solution. Ab initio calculations at HF/LANL2DZ* and MP2/LANL2DZ* were carried out to establish the nature of the ...
