DFT Modeling of 4,6-Di(2-furyl)pyrimidine Derivatives As Efficient Charge Transfer Materials

Abstract

We have modeled multifunctional compounds from 4,6-di(2-furyl)pyrimidine, because 4,6-di(2-furyl)pyrimidine has alternate π-rich and π-poor units. The π-backbone has been elongated along with push–pull strategy to reduce the HOMO–LUMO energy gap and to enhance the intra-molecular charge transfer. All the molecular geometries in ground state have been optimized by using density functional theory (DFT). The time dependent density functional theory (TDDFT) was used to compute the absorption spectra. The frontier molecular orbital (HOMO and LUMO) has been conferred and the charge transfer properties have been discussed on the basis of electron affinities, ionization potentials and reorganization energies. We tuned the optical and electronic properties of 4,6-di(2-furyl)pyrimidine derivatives and it is anticipated that the proposed derivatives might be comparable to the widely used hole and electron transfer materials such as pentacene and (tris(8-hydroxyquinolinato)aluminum). The relationship between structure and property has been thoroughly discussed.