Theoretical calculations were conducted to investigate the optical and electronic properties of Piceatannol from Passiflora edulis as potential organic semiconductors (OSCs). To enhance the performance of OSCs, the impact of metal complexation was explored by studying the complexation of 72Hf with the deprotonated form of Piceatannol using the CCSD(T)/aug-cc-pVTZ-PP method. The resulting [Hf-L2] complex showed higher stability, evident from its structural characteristics and binding energy. The optoelectronic characteristics of [Hf-L2] were estimated using the CAM-B3LYP/6–31 + G(d,p) technique, including reorganization energy(λ), ionization potential(IP), electron affinity(EA), and bandgap(Eg). All molecules exhibited lower λh, consistent with IP and EA values, indicating p-type behaviour. Metal chelation led to a decreased Eg, λh, LUMO, and stronger EA, confirming the enhanced performance of [Hf-L2] as a p-type OSC. The TD-DFT/CAM-B3LYP approach revealed that metal chelation leads to a bathochromic shift. TDM maps showed Piceatannol with local, charge transfer (CT) excitations, while [Hf-L2] exhibited consistent CT excitations.