Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads.

Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines (SubPcs), where the SubPc unit acts as an acceptor, and ferrocene was chosen as the donor. Both axial and peripheral functionalization was investigated using four different linker groups between the SubPc unit and the ferrocene unit. The calculated molecular orbitals were compared for the 12 structures and discussed in the context of possible electron transport through the system and the use in organic photovoltaics. Optical properties of the 12 structures were investigated using a TD-DFT approach with the generalized gradient approximation type exchange correlation functional BP86 and using the Pople style basis set 6-31++G(d,p). Both changes in absorption properties by changing the linker group and changes in absorption properties when changing the position of the linker group were considered.