Theo retical Study of a D i-Copper(I) Macrocyclic Co mplex Bea ring Bro mide Bridges

Synthetic chemists have long been attracted to the de sign and synthesis of ma crocyclic ligands and th eir metal complexes; as such com plexes show enhanced thermodynamic and kinetic stabilities and c haracteristi c properties that are inaccessib le for complexes o f the corresponding ope n-chain chelate ligands [۱].In recent years, Density Functional Theory (DFT) has been widely used to st udy the electronic struct ure of all typ es of materials such as single mole cules and solids, due to its reliable results and lo wer compu tational cos t in comparison with high level ab initio me thods. How ever, construction of a ppropriate functionals applicable for materi als with str ongly corr elated electr ons, is a challenging are a of computational and quantum c hemistry [۲]. In this work we examine selected functionals from their various gene rations to predict the structural properties and vibrational fre quencies of a Cu۲L۲Br۲ complex which L is a [۲+۲] macro cyclic Schif f base ligand with N۴ do nors.

کلیدواژه ها:

Di-co pper(I) com plexes ، DFT ، Macrocy cle ، Frequency.