A New Class of Carborane Compounds for Second-Order Nonlinear Optics: Ab Initio Molecular Orbital Study of Hyperpolarizabilities for 1-(1‘,X‘-Dicarba-closo-dodecaborane-1‘-yl)-closo-dodecaborate Dianion (X = 2, 7, 12)

Ab initio static electronic dipole hyperpolarizabilities, β(0), were computed for 1-(1‘,X‘-dicarba-closo-dodecaborane-1‘-yl)-closo-dodecaborane dianion (X = 2, 7, 12). These dianions have relatively large β(0) values (3.6 × 10-30 cm5 esu-1) comparable to those for 4-nitroaniline in spite of their short transition wavelengths, and the possibility for contruction of novel inorganic second-order NLO materials consisting of an electron-rich boron cluster and electron-deficient carborane cluster was presented.