DFT Analysis of Benzoxazole Macromolecules: A Cost‐Efficient Chemical Study

A series of benzoxazole derivatives ( V1–V6 ) was synthesized and structurally characterized using standard spectroscopic techniques. Frontier molecular orbital analysis revealed HOMO energies ranging from −0.215 to −0.2387 a.u. and LUMO energies from −0.013 to −0.1093 a.u. The calculated energy gaps (Δ E ) indicated significant variation in electronic behavior across the series, where compounds V4 (0.1187 a.u.) and V5 (0.1294 a.u.) exhibited the smallest gaps, reflecting enhanced charge‐transfer ability and higher chemical reactivity, while V3 showed the largest gap (0.202 a.u.), indicating greater electronic stability. Global reactivity parameters further confirmed this trend, as V4 and V5 displayed the lowest hardness, highest softness, and the largest electrophilicity indices (0.2292 and 0.234 a.u., respectively), suggesting superior electronic adaptability and strong interaction potential with biological targets. In contrast, V1 , V2 , and V6 exhibited moderate stability, whereas V3 was the least reactive within the series. Beyond molecular‐level interpretation, the computational results provide a decision‐support framework for research management by enabling early identification of the most promising candidates. Such descriptor‐based prioritization contributes to reducing experimental redundancy, optimizing laboratory resource allocation, and improving the economic efficiency of chemical research programs. The overall reactivity order was determined as: V5 > V4 > V1 ≈ V6 > V2 > V3 .