Comprehensive synthesis and characterization of a novel Fe-porphyrin complex: crystal structure, spectroscopic investigations, Hirshfeld surface analysis, and computational modeling (DFT, QTAIM-NCI/ELF).

ABSTRACT: In this work, we prepared the novel (η¹-hydrogencarbonato) iron (II) picket-fence porphyrin with the formula [K (2,2,2-crypt)][Fe^II(TpivPP) (η¹-HCO₃)] (I) (where TpivPP is the (α,α,α,α-tetrakis (o-pivalamidophenyl) (porphinato) anion and (2,2,2-crypt) is cryptand-2,2,2). Complex I was characterized by UV-VIS and IR spectroscopy and single-crystal X-ray diffraction(XRD). These techniques show that the HCO₃ ^- axial ligand is coordinated to the Fe²⁺ metal ion in a monodentate mode. Complex I crystallizes in the P2 ₁ /n space group with one ion complex [Fe^II(TpivPP) (HCO₃)]^- and one counterion [K (2,2,2-crypt)]⁺. The average equatorial

SUBMITTER: Dhifet M 

PROVIDER: S-EPMC12476999 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature