title: Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs.
abstract: Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed to characterize the inter-macrocycle interactions resulting from two zinc porphyrins that are covalently linked with rigid linkers that vary the inter-porphyrin distance and the inter-planar angle in a C2v framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties.
authors.affiliation: Department of Physics, Indian Institute of Technology (BHU), Varanasi-221005, India.
authors.forename: Neha
authors.initials: N
authors.lastname: Agnihotri
authors.affiliation: Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N 5C9, Canada. ron.steer@usask.ca n.agnihotri6@gmail.com.
authors.forename: Ronald P
authors.initials: RP
authors.lastname: Steer