In 2009, an innovative type of lithium decahydroborate (Li@B(10)H(14)) complex with a basketlike complexant of decaborane (B(10)H(14)) was designed and studied. Theoretical investigation is very important for designing high-performance nonlinear optical (NLO) materials. In the present work, an unusual Li@B(10)H(14) dimer with different spin multiplicities was designed theoretically to explore the influence of the spin multiplicity on NLO properties: 1 (triplet), 2 (open-shell singlet) and 3 (singlet). Interestingly, the results show that the intersection angle (between cage A and cage A') follows the order of 1 (13.71°) > 2 (1.65°) > 3 (0°). As a result, the first hyperpolarizability (β(tot)) value follows the order of 1 (19,129 a.u.) < 2 (35,992 a.u.) < 3 (77,660 a.u.). Additionally, 1, 2 and 3 of λ(max) shows an apparent red shift with three spin multiplicities in the absorption spectrum. The results of this work can be expected to provide useful information for designing high-performance NLO materials based on decaborane.
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