Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

“…This point is vital in determining the unique nature of chemical interactions within the molecular structure. 105,106 At this point, various topological parameters can be computed, including the electronic density ( ρ ( r )) and its Laplacian (∇ 2 ρ ( r )), the kinetic energy density (KED) ( G ( r )), the potential energy density (PED) ( V ( r )), the total energy density (TED) ( H ( r )) where H = G ( r ) + V ( r ), ellipticity ( ε ), Hessian eigenvalues ( λ 1 , λ 2 , and λ 3 ), and the interaction energy ( E int = V ( r )/2). The AIM graph and the calculated topological parameters are shown in Fig.…”