title: The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers.
abstract: 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.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, Jilin, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Li
authors.forename: Hong-Liang
authors.initials: HL
authors.lastname: Xu
authors.forename: Rong-Lin
authors.initials: RL
authors.lastname: Zhong
authors.forename: Shi-Ling
authors.initials: SL
authors.lastname: Sun
authors.forename: Zhong-Min
authors.initials: ZM
authors.lastname: Su