Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study

Effects of complexant number on static and dynamic second hyperpolarizability of diffuse electron systems comprising aziridine (complexant) and alkaline earth metal dopant (i.e., Be, Mg, and Ca) are explored theoretically. Accordingly, the number of the complexant is increased up to three in a stepwise fashion. Aziridine unit, which is non-covalently linked with dopant, polarizes the ns electron of dopant. This polarizing effect results in higher second hyperpolarizability value of the complexes. Compared to pristine aziridine moiety, the gamma(avg) of Be-aziridine complex enhances significantly. Interestingly, with increase in complexant number, the static and dynamic second hyperpolarizability values enhance monotonically and attain the maximum value when three complexants are employed. Among the studied systems, the shamrock-shaped complex (Ca@(aziridine)(3)) exhibits higher non-linear refractive index as well as remarkably high second hyperpolarizability value (1.83 x 10(7) au).

Automated summary

The effects of complexant number on the static and dynamic second hyperpolarizability of diffuse electron systems comprising aziridine and alkaline earth metal dopant are explored theoretically. The results show that increasing the number of complexants can enhance the second hyperpolarizability values of the complexes.