Geometrical and Electronic Investigations of a New Synthesized Copper (I) complex Using DFT Calculations

Heterocyclic thiones have attracted considerable interest as ligands in metal complexesbecause of their relevance in biological systems [1]. These complexes could be investigatedfrom both theoretical and experimental point of views. Among different computationalmethods, Density Functional Theory (DFT) has gained a great importance.In this research, geometrical, electronic and AIM analysis of a new synthesized complex ofcopper (I) with 1,1´-(butane-1,4-diyl)bis(3-methylimidazoline-2-thione), as a flexible ligand,are investigated using different DFT levels of theory. It is shown that the obtained results arein good agreement with the experimental findings.