nucleus-independent chemical shift (NICS) calculations using the gauge-including atomic orbitals (GIAO) method confirmed this effect by providing quantitative evidence of localized antiaromaticity. Meanwhile, molecular electrostatic potential (MEP) maps revealed the role of charge localization in dictating regioselectivity. Ultimately, the suppression of antiaromaticity emerged as the key factor facilitating the cyclization reaction. Frontier molecular orbital (FMO)