Unveiling Iron(III) Complex: Structural Elucidation, DFT Insights, Hirshfeld Surface Analysis, and Cytotoxic Activity
Sudipta Pathaka, *, Aparup Paulb, Chandan Bodhakc, Mohammad Raishd, Abdulla Al Masume, Yeasin Sikdarf, and Saugata Konarf, **
aDepartment of Chemistry, Haldia Government College, Haldia, Purba Medinipur, 721657 India
bRaja Rammohan Roy Government Primary Teachers’ Training Institute, Radhanagar, Nangulpara, Hooghly, West Bengal, 712406 India
cNational Institute for Materials Advancement, Pittsburg State University, Pittsburg, Kansas, 66762 USA
dDepartment of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, 11451 Saudi Arabia
eInstitute of Health Sciences, Presidency University, Kolkata, 700156 India
fDepartment of Chemistry, The Bhawanipur Education Society College, Kolkata, 700020 India
email: *sudiptachemster@gmail.com
email: **saugata.konar@gmail.com
Received 8 February, 2025
Abstract— In this present research, coordination compound [Fe(pydc)2](Hapym)(H2O)2 (1), where pydcH2 is pyridine-2,6-dicarboxylic acid, Hapym is protonated 2-aminopyrimidine, has been synthesized and characterized by single crystal X-ray diffraction. Crystallographic analysis reveals that complex 1 has distorted octahedral geometry with pydc coordinated as a tridentate ligand to a metal ion. The B3LYP/LanL2MB method is employed for DFT and TD-DFT calculations to examine the spectral properties and stability of the complex. The experimental findings align with the computational results. Hirshfeld surface analysis and two-dimensional fingerprint plots of the synthesized complex provide a comparative overview of the non-covalent interaction modes. Complex 1 shows high in vitro cytotoxic properties against A549 lung cells.
Keywords:
Fe(III) complex,
weak interaction,
TD-DFT,
Hirshfeld surface analysis
DOI: 10.1134/S0036023625600650