An Experimental and First-principles Density Functional Theory Study on the Charge Transfer Complexes of Iodine with Homologous Series of Donors

The formation of charge transfer (CT) complexes is effectively explained through stabilization of the highest occupied orbital of a donor molecule and destabilization of the lowest unoccupied orbital of an acceptor molecule in the molecular orbital diagram. Extensive density functional theory (DFT) calculations have been carried out to indicate the variation in structure, stability and charge transfer of CT complexes formed by homologous series of donors. The formation and structure of CT complexes of iodine with aromatic compounds are deduced. The excitation energy of CT complexes is also calculated by time-dependent DFT.