Takuya Ogaki

Theoretical investigation on structure and electronic properties of Si-bridged π-conjugated systems

Density functional theory calculations were performed on silylene-bridged cyclic tri- and tetrathienylenes, 1b and 2b, respectively. The results show that in comparison to their respective unbridged counterparts 1a and 2a, 1b and 2b have lower LUMO energies but similar reorganization energies for single electron transfer between 1b,2b and their respective radical anions 1b•–,2b•–. The observations suggest that silylene bridging of π-conjugated systems can serve as a novel strategy for designing materials of n-type organic semiconductor.