All-boron analogues of aromatic hydrocarbons: B17- and B18

All-boron analogues of aromatic hydrocarbons: B17- and B18

We have investigated the structural and electronic properties of the B(17)(-) and B(18)(-) clusters using photoelectron spectroscopy (PES) and ab initio calculations. The adiabatic electron detachment energies of B(17)(-) and B(18)(-) are measured to be 4.23 ± 0.02 and 3.53 ± 0.05 eV, respectively....

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Veröffentlicht in:The Journal of chemical physics 2011-06, Vol.134 (22), p.224304
Hauptverfasser: Sergeeva, Alina P, Averkiev, Boris B, Zhai, Hua-Jin, Boldyrev, Alexander I, Wang, Lai-Sheng
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container_issue 22
container_start_page 224304
container_title The Journal of chemical physics
container_volume 134
creator Sergeeva, Alina P
Averkiev, Boris B
Zhai, Hua-Jin
Boldyrev, Alexander I
Wang, Lai-Sheng
description We have investigated the structural and electronic properties of the B(17)(-) and B(18)(-) clusters using photoelectron spectroscopy (PES) and ab initio calculations. The adiabatic electron detachment energies of B(17)(-) and B(18)(-) are measured to be 4.23 ± 0.02 and 3.53 ± 0.05 eV, respectively. Calculated electron detachment energies are compared with experimental data, confirming the presence of one planar C(2v) ((1)A(1)) isomer for B(17)(-) and two nearly isoenergetic quasi-planar C(3v) ((2)A(1)) and C(s) ((2)A') isomers for B(18)(-). The stability and planarity/quasi-planarity of B(17)(-) and B(18)(-) are ascribed to σ- and π-aromaticity. Chemical bonding analyses reveal that the nature of π-bonding in B(17)(-) and B(18)(-) is similar to that in the recently elucidated B(16)(2-) and B(19)(-) clusters, respectively. The planar B(17)(-) cluster can be considered as an all-boron analogue of naphthalene, whereas the π-bonding in the quasi-planar B(18)(-) is reminiscent of that in coronene.
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title All-boron analogues of aromatic hydrocarbons: B17- and B18
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