Synthesis, characterization, crystallographic aspects, Fukui function, and photodynamic antifungal chemotherapy investigation of Cd(II)-tricyanomethanide coordination polymer: Insights from DFT

•[Cd(TCM)2]n coordination polymer was synthesized in situ and X-ray characterized.•Complex molecular geometry was optimized using B3LYP, HF, and M06-2x methods.•HSA, HOMO-LUMO, MEP, Fukui function, and NLO properties were analyzed.•MD and PLIP experiments were performed to investigate the biological potency.•Photodynamic antifungal therapy using MIC value against antibiotic-resistant strains was performed.