Bis(tert‑butyl isocyanide) Iron(II) meso‑tetra(para-bromophenyl)porphyrin complex: Synthesis, spectroscopic, X-ray molecular structure characterization, DFT/TD-DFT/MEP and NCI-RDG investigations and molecular docking study

In this study we report the synthesis of a new ferrous metalloporphyrin namely the bis(tert‑butyl isocyanide)[meso‑tetra(para-bromophenyl)porphyrinato]iron(II) coordination compound with the formula [Fe^II(TBrPP)(t-BuNC)₂] (complex 1). This complex was prepared by reacting the ferric [Fe^III(TBrPP)(SO₃CF₃)] (SO₃CF₃^- = triflate) starting material with an excess of tert‑butyl isocyanide (t-BuNC) under controlled atmosphere. This Fe(II)-bis(t-BuNC)-TBrPP derivative was characterized by spectroscopic methods (UV/Vis, IR), elemental analyses and the structure elucidation has been carried out by single crystal X-ray structure investigation. The intermolecular interactions were determined by the PLATON program and Hirshfeld analysis. DFT/TD-DFT studies on complex 1 involved structure optimization, frontier molecular orbital analysis, MEP evaluation, and NCI-RDG analysis using the B3LYP-D3/LanL2DZ method were carried out. Furthermore, molecular docking study on our ferrous-bis-(t-BuNC)-TBrPP revealed strong binding affinity to Bcl-2 proteins, suggesting potential anticancer applications.