Quantum Chemical Approach of Hexaammine (NH) complexant with alkali and alkaline earth metals for their potential use as NLO materials.

In this study, nine new electron rich compounds are presented, and their electronic, geometrical, and nonlinear optical (NLO) characteristics have been investigated by using the Density functional theory. The basic design principle of these compounds is placing alkaline earth metal (AEM) inside and alkali metal (AM) outside the hexaammine complexant. The properties of nine newly designed compounds are contrasted with the reference molecule (Hexaammine). The effect of this doping on Hexaamine complexant is explored by different analyses such as electron density distribution map (EDDM), frontier molecular orbitals (FMOs), density of states (DOS) absorption maximum (λ), hyperpolarizabilities, dipole moment, transition density matrix (TDM). Non-covalent interaction (NCI) study assisted with isosurfaces has been accomplished to explore the vibrational frequencies and types of synergy. The doping of hexaammine complexant with AM and AEM significantly improved its characteristics by reducing values of HOMO-LUMO energy gaps from 10.7eV to 3.15eV compared to 10.7 eV of hexaammine. The polarizability and hyperpolarizability (α and β) values inquisitively increase from 72 to 919 au and 4.31 × 10 to 2.00 × 10esu respectively. The higher values of hyperpolarizability in comparison to hexaammine (taken as a reference molecule) are credited to the presence of additional electrons. The absorption profile of the newly designed molecules clearly illustrates that they are highly accompanied by higher λ showing maximum absorbance in red and far-red regions ranging from 654.07 nm to 783.94 nm. These newly designed compounds have superior outcomes having effectiveness for using them as proficient NLO materials and have a gateway for advanced investigation of more stable and highly progressive NLO materials.