Structure and Bonding in B6- and B6: Planarity and antiaromaticity
The electronic structure and chemical bonding of B-6(-) and B-6 were investigated using anion photoelectron spectroscopy and ab initio calculation. Vibrationally resolved photoelectron spectra were obtained for B-6(-) and were compared to calculations performed at various levels of theory. Extensive searches were carried out for the global minimum of B-6(-), which was found to have a planar D-2h structure with a doublet ground state (B-2(2g)). Good agreement was observed between ab initio detachment energies and the experimental spectra, establishing that the ground-state structure of B-6(-) is planar, in contrast to the three-dimensional structures for the valence-isoelectronic Al-6(-) and Al-6 species. The chemical bonding in B-6(-) was interpreted in terms of linear combinations of molecular orbitals of two B-3(-) fragments. The antiaromatic nature of chemical bonding was established for B- 6(-) and B-6(2-), based on the analysis of orbital contributions to overall paratropic ring currents
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15006561
- Report Number(s):
- PNNL-SA-39750; 3565; KP1301030; TRN: US200412%%77
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 107, Issue 9; Other Information: PBD: 31 Dec 2003; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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