Excited State and Magnetic Study of Monochlorocopper(II)-N-(pyridine-2-yl) Picolinamidate Complex - A Computational Exploration

Abstract

Monochlorocopper(II)-N-(pyridine-2-yl) picolinamidate complex has been produced from N-(pyridine-2-yl) picolinamide ligand. For the study of dynamic properties of the excited state, TD-DFT calculations are the most reliable method. In order to understand the excited state nature of the complex and involvement of ligand and metal parts in the excited state, Time-dependent Density Functional Theory (TD-DFT) calculations have been carried out. In this study TD-DFT combined with LanL2DZ basis set and unrestricted formalism followed.  Spin density and NBO calculations reveals the involvement of added covalent character of ligand metal bond. From the NBO calculations it is observed that copper have a tetra-coordination in the coordination spectra. The spin density on the copper atom is not localized and it is only 0.523 on copper and remaining being distributed over two pyridine nitrogens (0.100, 0.106), amide nitrogen (0.174) and chloride atom (0.101). A magnetic study of the copper complex has been analysed using GIAO method.