DFT investigation of electronic modulation and site specific CFC-11 sensing on difuran functionalized heptazine based g-C 3 N 4

for all complexes, confirming the optical sensing capability of Hz-df. Kinetic desorption analysis has indicated a slower recovery at Site A, moderate and practical reversibility at Site B, and the fastest recovery at Site C. Temperature-dependent analysis has demonstrated that Hz-df dynamically adjusts its adsorption characteristics with changing thermal conditions, allowing additional sites to become active at higher temperatures or analyte concentrations, thereby exhibiting adaptive and thermally resilient sensing performance across varying environmental regimes. Humidity effects, evaluated through competitive and co-adsorption models, have demonstrated site-dependent behavior, with cooperative stabilization at Site B under moist conditions and partial suppression at other sites. Furthermore, BOMD simulations (45.5 fs, NVE ensemble) have confirmed the dynamical stability and structural robustness of Hz-df at finite temperature. Collectively, these results have established Hz-df as a stable, selective, and environmentally viable platform for real-time atmospheric monitoring of CFC-11.