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All-boron analogues of aromatic hydrocarbons: B17 and B18
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10.1063/1.3599452
/content/aip/journal/jcp/134/22/10.1063/1.3599452
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/22/10.1063/1.3599452

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron spectra of B17 at (a) 266 nm (4.661 eV) and (b) 193 nm (6.424 eV). The vertical bars in (b) represent resolved vibrational structures.

Image of FIG. 2.
FIG. 2.

Photoelectron spectra of B18 at (a) 266 nm (4.661 eV) and (b) 193 nm (6.424 eV).

Image of FIG. 3.
FIG. 3.

The planar global minimum of the B17 cluster (isomer I) and its representative higher energy isomers, which have planar (isomer II), tubular (isomer III), and cage-like (isomer IV) geometries. Geometry optimization was performed at the B3LYP/6-311+G* level of theory. Relative energies are given at the CCSD(T)/6-311+G*//B3LYP/6-311+G* level and B3LYP/6-311+G* level (in curly brackets), both corrected for zero-point vibrational energies calculated at the B3LYP/6-311+G* level. It should be noted that the solid rods do not necessarily represent a single B-B bond between boron atoms. The relatively short B-B distances (<2.0 Å) were connected to help with the visualization of the cluster structures.

Image of FIG. 4.
FIG. 4.

The global minimum and representative higher energy isomers for the B18 cluster. Geometry optimization was performed at the B3LYP/6-311+G* level of theory. Relative energies are given at the CCSD(T)/6-311+G*//B3LYP/6-311+G* level and B3LYP/6-311+G* level (in curly brackets), both corrected for zero-point vibrational energies calculated at the B3LYP/6-311+G* level.

Image of FIG. 5.
FIG. 5.

Comparison of the π-bonding patterns of B17 (C 2v , 1A1) and C10H8 (D 2h , 1Ag).

Image of FIG. 6.
FIG. 6.

Results of the Adaptive Natural Density Partitioning analyses on the chemical bonding in the global minimum structure I (C 2v , 1A1) of B17 . Each bond revealed through the analysis is localized/delocalized on n centers and it is composed of either 2 electrons (nc-2e bond; doubly occupied bond) or one electron (nc-1e; singly occupied bond). The ON stands for occupation number, which is equal to 2 electrons (2.0 |e|) in ideal cases of doubly occupied bonds and 1 electron (1.0 |e|) in case of a singly occupied bond.

Image of FIG. 7.
FIG. 7.

(a) The π-type canonical molecular orbitals of isomer V (C 3v , 2A1) of the B18 cluster and their representation after flattening the structure (in D 3h symmetry). (b) The π-type canonical molecular orbitals of isomer VI (C s , 2A) of the B18 cluster and their representation after flattening the structure (in C 2v symmetry).

Image of FIG. 8.
FIG. 8.

Results of AdNDP analyses on the chemical bonds in the global minimum V (C 3v , 2A1) of B18 .

Tables

Generic image for table
Table I.

Comparison of the experimental vertical detachment energies (VDEs) with the calculated values of the global minimum structure I (C 2v , 1A1) of B17 . All energies are in eV.

Generic image for table
Table II.

Comparison of the experimental VDEs with the calculated values of the global minimum V (C 3v , 2A1) and isomer VI (C s , 2A) of B18 . All energies are in eV.

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/content/aip/journal/jcp/134/22/10.1063/1.3599452
2011-06-10
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: All-boron analogues of aromatic hydrocarbons: B17− and B18−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/22/10.1063/1.3599452
10.1063/1.3599452
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