Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique.

[Display omitted] • A well demonstration of DFT potential to assess the enhancement of Nonlinear optical response of 15CR5 based complexes in relation to pure 15CR5. • Elucidation of doping effect of selected alkaline earth metals on Nonlinear optical properties of 15CR5 molecule. • Alkaline earth metals like Be, Mg and Ca enhance the Nonlinear optical properties of 15CR5 significantly. Crown Ether (15CR5) molecule is a worthwhile organic material exhibiting excellent NLO properties and characteristics. In this research, density functional theory (DFT) was extensively employed to study the nonlinear optical (NLO) properties of alkaline earth metal doped 15CR5 by using WB97XD/6-31G+(d, p). Binding energies, interaction energies, vertical ionization energies and reactivity parameters unveiled the thermodynamic stability of these systems. These molecules show a lower value of HUMO-LUMO energy gap indicating their superior electronic properties. Moreover, these complexes possess high oscillator strength and lower excitation energies displaying their better electrical and optical characteristics than pure 15CR5. Non-covalent analysis was carried out for all the designed systems forecasted the van der wall interactions between 15CR5 and dopants. These complexes in the visible region have excess electrons that are highly absorbed in the range of 405.73 to 608.27 compared to 15CR5. The Hyperpolarizability (β tot) of these designed materials was in the range of 9097.21–21627.85 au which is significantly higher than its pure counterpart. Results based on the density of state (DOS), natural bond orbital analysis (NBO) and transition density matrix (TDM) were also strongly supported the enhancement of the NLO properties of these systems. These newly designed alkaline earth metal doped 15CR5 systems with promising NLO characteristics can be used for optoelectronic applications. [ABSTRACT FROM AUTHOR]