Abstract:Can there exist an open‐shell (OS) singlet diradical in the electronic ground state of the solvated dielectron? Here, we presented a comparison study by different cage‐shaped e2@CnFn (n = 20, 28, 36, 50, 60, and 80) at unrestricted broken spin‐symmetry density functional theory. It is found that both the stability and the singlet diradical character of the molecule increase with increasing excess electron encapsulation space (size of the cage). For the e2@CnFn (n = 50, 60, and 80), the electronic ground states… Show more
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