Architecting hybrid chromophores for enhanced two photon absorption response: Synergistic integration of BODIPY–squaraine–benzimidazole

We propose a unique fusion of three two-photon (TP) active chromophores, namely BODIPY, squaraine, and benzimidazole, for engineering an efficient non-linear optical material. Furthermore, to fine-tune their TP activity, we functionalized the fused molecule with six different polar substitutions and studied the said property using the stat-of-the-art RI-CC2 method and the (aug-)cc-pVDZ basis set. Our calculations reveal that the said fusion indeed gives rise to systems with tenfold enhanced TP activity in the near-IR region than their constituent chromophores.