Abstract
Fullerene-based organic compounds have been reported as useful materials with some limitations; nonetheless, fullerene-free compounds are primarily considered to be the most substantial materials for the development of modern technology. Therefore, in this study, a series of compounds (NFBC2–NFBC7) having an A-π-D architecture were designed for the first time from a synthesized nonfullerene (O-IDTBR) compound by changing different acceptor groups. The synthesized nonfullerene (O-IDTBR1) compound and its designed derivatives were optimized with frequency analyses at the M06/6-311G(d,p) level. These optimized structures were further characterized by different quantum chemical approaches. The study required that the designed compounds possess a low energy gap in comparison to that of O-IDTBR1 (2.385 eV). Moreover, density of state (DOS) calculations supported the FMO analysis and displayed charge transfers from the HOMO to the LUMO in an effective manner. The λmax values of the investigated chromophores were observed to be greater than that of the reference compound. Amazingly, the highest amplitude of linear polarizability ⟨α⟩ and first (βtot) and second hyperpolarizability values were achieved by NFBC6 at 1956.433, 2155888.013, and 7.868 × 108 au, respectively, among all other derivatives. Effective NLO findings revealed that nonfullerene-based derivatives may contribute significantly to NLO technology.