Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study

Effect of complexant number on second hyperpolarizability of a series of diffuse electron system comprising aziridine (complexant) and alkaline earth metal dopnat (i.e. Be, Mg and Ca) are explored theoretically. For this, the number of the complexant is increased upto three in a stepwise fashion. Aziridine unit, that is non-covalently linked with dopant, polarizes the ns electron of dopant. This polarizing effect results the higher second hyperpolarizability value of the complexes. . Compared to pristine aziridine moiety, the gavg of Be-aziridine complex enhances significantly.Interestingly, with increase in the complexant number, the static and dynamic second hyperpolarizability value enhances in monotonical fashion and attains the maximum value when three complexant 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(1.83x107 a.u.).