Screening the Band Shape of Molecules by Optimal Tuning of Range-Separated Hybrid Functional with TD-DFT: A Molecular Designing Approach

Abstract

In the present article we have demonstrated the effectiveness of optimally tuned range-separated hybrid (RSH) functional to determine the electronic transitions from two fluorophore moieties (blue and yellow/orange) within a single white light emitter (WLE). First, the optimally tuned range separation parameter (ω) is calculated for two white emitting fluorophores (W1 and W2) already reported in the literature. The success of the optimally tuned RSH functional ω*B97XD, used in the TDDFT study, encouraged the authors to design eight new single organic white light emitters with frustrated energy transfer between the two individual fluorophore moieties (blue and yellow/orange). The simulated spectra (the band shapes, to be more specific) generated by TDDFT study and outcomes through natural transition orbital (NTO) and natural bond orbital (NBO) studies clearly demonstrate that all the designed eight organic molecules are potential white light emitters and can be synthesized in future.