Structure and Bonding in B6 - and B6: Planarity and Antiaromaticity

摘要: The electronic structure and chemical bonding of B6- B6 were investigated using anion photoelectron spectroscopy ab initio calculation. Vibrationally resolved spectra obtained for compared to calculations performed at various levels theory. Extensive searches carried out the global minimum B6-, which was found have a planar D2h with doublet ground state (2B2g). Good agreement observed between detachment energies experimental spectra, establishing that ground-state is planar, in contrast three-dimensional structures valence-isoelectronic Al6- Al6 species. interpreted terms linear combinations molecular orbitals two B3- fragments. antiaromatic nature established B62-, based on analysis orbital contributions overall paratropic ring currents.