Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials.

The computational simulations of nonlinear optical (NLO) characteristics of silver (Ag) and alkaline earth metals (Be, Mg, and Ca) doped 15-crown-5 (15C5) complexes are the focus of this research. By accurately grabbing hypothetical computations, DFT and TD-DFT approached in-depth characterization of M(Ag@15C5) where (M = Be, Mg, and Ca) is achieved using WB97XD functional along with LANL2DZ basis set. The consequences of different analyses like FMOs (frontier molecular orbitals), hyperpolarizabilities, DOS (density of states), interaction energy (Eint), absorption maximum (λ max), dipole moment (μ ), TDM (transition density matrix), EDDM (electron density distribution map), electrostatic potential (ESP), and electrical conductivity (σ ) were investigated for pure surface 15C5 and all the doped complexes. NCI analysis was performed to study the nature of interaction between surface and dopants. The doping method for all complexes admirably improved charge transfer properties like enhanced λ max lie in the range of 332–491 nm with narrowing band gap (Eg) in the range of 3.28–3.78 eV in comparison to pure 15C5 with Eg of 4.76 eV and 132 nm λ max. Complexes Be(Ag@15C5), Mg(Ag@15C5), and Ca(Ag@15C5) showed a significant increase in linear polarizability (α o) and first hyperpolarizability ( β o ) due to the lowest excitation energies of these complexes as compared to pure 15C5. All these outcomes of mentioned systems revealed that these complexes can be used as efficient and promising NLO materials. [ABSTRACT FROM AUTHOR]