Abstract
Herein, a series of 3(6 )Adamanzane (stable C-N bond) based alkalides possessing alkaline Earth metal cation complexed by the 3(6) Adz cage has been designed and studied with theoretical tools. All suggested complexes are within the range of effective NLO materials such as red-shifted lambda(max) (1080-1241 nm), narrowed E-g (1.74 to 2.31 eV), lowered E-opt (0.9945-1.1485 eV), enhanced delta mu (5.3873-6.2544 au), ameliorated a(O) (454.20-1400.34 au) and beta(0) (801301.48-819800.06 au) as compared to pure 3(6 )Adz (E-g = 10.2 eV, lambda(max) = 179 nm, E-opt = 6.9217, a(O) = 241.64 and beta(0) = 0.02 au). All of the aimed complexes have substantially large a(O) as well as beta(0) 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.