Non-covalent interactions orchestrated distinct molecular arrangements along different axes within the novel mixed ligand thorium metal complex: Experimental and theoretical insights

Abstract

This study presents the crystallographic analysis of a defect-free single crystal of a novel thorium metal complex, revealing its intricate three-dimensional molecular structure. The crystal was found to belong to space group C2/c, containing six mononuclear complexes in each unit cell. The central metal atom exhibited a ten-coordinated distorted sphenocoronal capped square antiprismatic geometry, forming bidendate bonds with 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3‑dione) (TFTBD) and a 1,10 phenanthrene (Phe) ligand groups. Intriguingly, the crystal displayed a nonplanar geometry and featured various non-covalent interactions within its structure, both intra and intermolecular, enhancing its overall stability. Notably, intramolecular interactions involving CH⋯F/S/O bonds led to the formation of unique synthons, further substantiated by NCI analysis. Intermolecular interactions, such as CH⋯F, CH⋯Cg, and π⋯π interactions, played a crucial role in the crystal packing, resulting in the formation of two-dimensional molecular zig-zag chains, linear layers and hexagonal arrangements on the crystallographic ab-, bc-, and ca-planes respectively.