Scandium‐ and Titanium‐Doped Adamanzane Complexant: A Computational Investigation Revealing Enhanced Nonlinear Optical Properties

Abstract In this study, the nonlinear optical properties of selective transition metals (Sc and Ti) doped adamanzane complexant (2 6 adz) are thoroughly explored by employing density functional theory approaches. Computed binding energies, interaction energies, vertical ionization energies, and reactivity parameters endorsed the thermodynamic stability of these designed molecules. Sc and Ti doping into 2 6 adz causes a notable decrease in the HOMO–LUMO energy gap, implying better electronic properties than its pure counterpart. Variability in oscillator strength, excitation energies, and dipole moments leads to remarkably improved NLO properties like polarizability and hyperpolarizabilities of the doped molecules. Results of natural bond orbital analysis (NBO), transition density matrix (TDM), and density of state (DOS) analyses for doped systems are also strongly supported by the NLO improvements as well as elucidated better charge transfer properties. Designed molecules with promising NLO properties are the potential candidates for preparing NLO materials for next‐generation optical communication, computing, and laser devices.