EXPERIMENTAL INVESTIGATION OF THE STRUCTURE OF COMPOUND 1,1'-BIS(DIPHENYLPHOSPHINO) FERROCENE IRON COMPLEX

Abstract

The synthesized iron complex named 1,1'-bis(diphenylphosphino)ferrocene iron [dppf=Fe(ɳ5- C5H4PPh2)2] was analyzed by XRD diffraction technique. Structure solution and refinement were carried out using the data from the diffraction pattern. After the structure is completed, the geometric parameters of the structure are released using various software applications. The CrsytalExplorer application also utilised the cif (crystalographic information file) input file produced for the structure's surface investigation. The iron complex formed in the monoclinic crystal structure P21/c space group with unit cell parameters a= 8.6871(9) Å, b= 18.819(2) Å, c= 8.7546(8) Å, α= γ = 90°, β = 101.484(8)° and Z=1. Hirshfeld surface and Energy Framework analysis was undertaken to ensure the correctness of the compound's supramolecular interactions. Finally, the molecular docking calculations and drug-likeness attributes were carried out in accordance with Lipinski's five principles. Hirshfeld Surface results Show that the most important contribution for the crystal packing is from H⋯H (67.4% contribution). The net interaction energies for the title compound are electrostatic (Eele) = −31.9 kJ mol−1 , polarization (Epol) = - 18 kJ mol−1 , dispersion (Edis) = 184.5 kJ mol−1 , repulsion (Erep) = 72.0 kJ mol-1 total interaction energy (Etot) = −153.7 kJ mol−1 .The ADME scores revealed that the title molecule has a high gastrointestinal absorption (GI) and that it is a substrate for P-glycoprotein (Pgp).