Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers.

ABSTRACT: Using the density functional theory method, the crystalline packing effect on the singlet fission (SF) rate of oligorylenes, some of which are found to exhibit SF in crystal forms, is revealed by evaluating the effective electronic coupling (|V_eff|), the square of which is proportional to the SF rate. The |V_eff| values for terrylene and quaterrylene dimer models are investigated for a variety of slip-stacked forms. It is found that these values show similar dependences on the intermolecular packing as a function of lateral and longitudinal displacements of monomer frameworks, and that they are maximized in several configurations of one monomer slipped from another along the longitudinal axis. The present estimation method of the SF rate is also found to

SUBMITTER: Nagami T 

PROVIDER: S-EPMC6044983 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature