Exploring superior nonlinear optical properties of copper complexes with π-conjugated ligands: experimental and theoretical investigation
Mohd Muslim, Sultan, Liyaqat Ali Kamran, Basree, Amit Kumar Pradhan, Mohammad Jane Alam, S. M. Afzal, Musheer Ahmad, Mohd Afzal
Abstract
esu, respectively. These findings underscore their significant optical nonlinearity and suitability for intensity-dependent NLO applications, as evidenced by their high values of negative refractive index. Density Functional Theory (DFT) investigations were performed at the M062X/(6-31G(d,p)/LanL2DZ)) level to evaluate key reactivity descriptors, including polarizability, hyperpolarizability, and dipole moment, which align with the experimental results. Conceptual DFT analysis reveals that complex 1 is more stable, while complex 2 exhibits higher reactivity. The strong hyperpolarizability and remarkable third-order NLO properties of these copper complexes demonstrate their potential for advanced photonic and optoelectronic applications.