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A systematic electronic structure analysis was conducted for M(L)$_n$molecular electrides and their corresponding alkalide units M(L)$_n$M' (M/M' =Na, K and L = Tren, Azacryptand, TriPip222 and $n$ = 1, 2). All complexesbelong to the superalkali category owing to their low ionization potentials.The saturated molecular electrides display M+(L)n-form with a greatly diffusedquasispherical electron cloud. They were identified as superatoms consideringthe contours of populating atomic-type molecular orbitals. The observedsuperatomic Aufbau order of M(Tren)$_2$ is 1S, 1P, 1D, 1F, 2S, 2P, and 1G andit is consistent with those of M(Azacryptand) and M(TriPip222) up to theanalyzed 1F level. Their excitation energies decrease gradually moving fromM(Tren)$_2$ to M(Azacryptand) and to M(TriPip222). The studied alkalidecomplexes carry [M(L)$_n$]$^+$M'$^-$ ionic structure and their dissociationenergies vary in the sequence of K(L)$_n$@Na > Na(L)$_n$N@a > K(L)$_n$@K >Na(L)$_n$@K. Similar to molecular electrides, the anions of alkalide unitsoccupy electrons in diffuse Rydberg-like orbitals. In this work, excited statesof [M(L)$_n$@M']$^{0,+,-}$ and their trends are also analyzed.

Ground and Excited Electronic Structures of Electride and Alkalide Units: The Cases of Metal-Tren, -Azacryptand, and -TriPip222 Complexes