Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties

Abstract

Herein, a series of 36Adamanzane (stable C–N bond) based alkalides possessing alkaline Earth metal cation complexed by the 36Adz cage has been designed and studied with theoretical tools. All suggested complexes are within the range of effective NLO materials such as red-shifted λ max (1080–1241 nm), narrowed Eg (1.74 to 2.31 eV), lowered Eopt (0.9945–1.1485 eV), enhanced (5.3873–6.2544 au), ameliorated (454.20–1400.34 au) and (801301.48–819800.06 au) as compared to pure 36Adz (Eg = 10.2 eV, λ max = 179 nm, Eopt = 6.9217, = 241.64 and = 0.02 au). All of the aimed complexes have substantially large as well as values. NBO charges investigations reveal that one of the s-electrons has migrated from the inside metal atom to the outer one, resulting in not only alkalide characteristics but also significant NLO responses for the targeted compounds. This research is useful in the development of new types of excess electron compounds. The findings presented in this study may have implications for future research on high-performance NLO materials, as well as give important references for future research on various alkalides including non-alkali cations.