Synthesis, molecular structure, DFT studies, non-covalent interaction plots, Hirshfeld surface analysis and molecular docking studies of homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2

Abstract

A simple room temperature stirring reaction of MnCl2·4H2O and 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFPBDH) afforded a yellow crystals of monomeric, square-planar Mn(TFPBD)2 as revealed by single-crystal X-ray diffraction and DFT analysis (B3LYP/6–311+G(d,p)/LanL2DZ). ESI-MS analysis confirms the solution stability of Mn(TFPBD)2 and further supported by FT-IR and UV–Vis analysis. Quantum theory of atoms in molecules (QTAIM) analysis, non-covalent interaction (NCI) plots, Hirshfeld surface (HS) analysis (CE-B3LYP/6–31G(d,p) were carried out to understand the CH···F, CH···π and other intra- and intermolecular interactions prevails within the supramolecular architecture. Further, the molecular stability was assessed in terms of interaction energy (IE) calculations by constructing various energy frameworks through electrostatic, dispersion, polarization, and repulsion energies (total IE = −162.8 kJ mol−1). The in silico molecular docking demonstrates the binding affinity of Mn(TFPBD)2 towards penicillin-binding protein 2, PBP2 (6G9S) and staphylococcal aureus FtsZ (4DXD) with an excellent binding score of −6.36 and −9.84 kcal/mol respectively.