A study of donor-acceptor in the charge transfer molecular complexes of some thiacrown ethers with dihalogen molecules by DFT method.

The molecular complexes of 1,3,5-trithiane, (TT), tetrathia-8-crown-4, (TT8C4), and trithia-9-crown-3 , (TT9C3) with dihalogens in the ground state were investigated in the gas and dicholoromethane phases using B3LYP method and 6-31G** and 6-31+G** bases sets. In both TT and TT8C4 complexes, it is predicted that charge transfer takes place from the dihalogen to the thiacrown ether molecule; the magnitude trend of the total CT was ICl > IBr > I2, and Cl2 > Br2 > I2, respectively. There was not such a trend with TT9C3.