Pyrone-based Cu(II) complexes, their characterization, DFT based conformational drift from square planar to square pyramidal geometry and biological activities

This work deals with the synthesis and characterization of a series of three N-Dehydroacetic acid-4-phenyl-3-thiosemicarbazide (H(2)dha-ptsc) Schiff base Cu(II) complexes based on combined experimental and theoretical approach, having the general composition formula as [Cu(dha-ptsc)(L-L)], where L-L is H2O, 2,2-bipyridine (bipy) or 1,10-phenanthroline (phen). H2O containing complex acts as origin for the latter two complexes and in due course, the geometry of the complex changes from square planar to square pyramidal. DFT calculations were carried out for both the geometrical forms. B3LYP/LANL2DZ level of theory was used to carry out the required computations. From the overall DFT computations, square pyramidal geometry was found to be more stable as compared to the square planar conformation for the complexes under investigation. Super oxide dismutation, thermal behaviour and electrochemical activity were also studied. The results have shown satisfactory super oxide scavenging potential, high degree of thermal resistance and efficient redox properties for the title complexes. Moreover, charge analysis and nonlinear optical properties were computed to establish a comprehensive note of atomic constituents differing in nature of charge delocalization.