Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane

The structures, stability, energy gaps, aromaticities, electronic spectra and enthalpies of formation of nineteen lantern-like compounds derived from ammonia borane have been investigated theoretically. The viable structures of the 19 lantern-like compounds are presented. The energy gap of H 3 NB ( B ) 5 BNH 3 - is 1.53 eV, which is the smallest, and the energy gaps of other compounds are between 2.81 and 5.88 eV. The centers of the cages of these compounds have strong aromaticity except for H3NB(C2H2)3BNH3, H3NB(C2H4)3BNH3, H3NB(C6H6)BNH3 and H3NB(B3N3H6)NBH3. Specially, the NICS(0) value of H3NB(B)4BNH3 is −78.62, showing the center of the cage has very strong aromaticity. The wavelengths of the origin band of the electronic transition of these complexes H3NB(B)4BNH3 and H 3 NB ( B ) 5 BNH 3 - are greater than 700.00 nm, while the wavelengths of the other complexes are between 220.00 and 422.00 nm. The enthalpies of formation of the 19 compounds at 0 and 298 K are given, which the enthalpies of formation of H3NB(B3N3H6)NBH3, H3NB(BH)10BNH3 and H3NB(X)3BNH3 (X = O, S) are negative, while those of other compounds are positive.