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Probing the structures and chemical bonding of boron-boronyl clusters using photoelectron spectroscopy and computational chemistry: B4(BO) n (n = 1–3)
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10.1063/1.4737863
/content/aip/journal/jcp/137/4/10.1063/1.4737863
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/4/10.1063/1.4737863

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron spectra of B5O at (a) 355 nm (3.496 eV), (b) 266 nm (4.661 eV), and (c) 193 nm (6.424 eV). The vertical lines represent vibrational structures.

Image of FIG. 2.
FIG. 2.

Photoelectron spectra of B6O2 at (a) 266 nm and (b) 193 nm. The vertical lines represent vibrational structures.

Image of FIG. 3.
FIG. 3.

Photoelectron spectrum of B7O3 at 193 nm. The vertical lines represent vibrational structures.

Image of FIG. 4.
FIG. 4.

Optimized global minimum anion structures (1, 3, and 5) for the B5O, B6O2 , and B7O3 clusters at the B3LYP/aug-cc-pVTZ level, along with their corresponding neutral structures (2, 4, and 6). The B≡O triple and B−(B≡O) single bond lengths are given in Å.

Image of FIG. 5.
FIG. 5.

Adaptive natural density partitioning (AdNDP) analyses for the closed-shell B5O (1, 1A1), B6O2 (4, 1Ag), and B7O3 (5, 1A1) in comparison with that of B4 (D 2h , 1Ag), and B4 2− (D 2h , 1Ag). The occupation numbers (ONs) are indicated.

Tables

Generic image for table
Table I.

Experimental adiabatic (ADE) and vertical (VDE) detachment energies (in eV) and vibrational frequencies (in cm−1) from the photoelectron spectra of B5O, B6O2 , and B7O3 , as compared to those calculated from the global minimum structures (1, 3, and 5) at the B3LYP/aug-cc-pVTZ level of theory.

Generic image for table
Table II.

Calculated top apex ∠BBB bond angles and its changes in the rhombic B4 core from the anion to neutral, at the B3LYP level, for B4(BO) n and B4(BO) n (n = 1–3) (see Fig. 4).

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/content/aip/journal/jcp/137/4/10.1063/1.4737863
2012-07-27
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Probing the structures and chemical bonding of boron-boronyl clusters using photoelectron spectroscopy and computational chemistry: B4(BO)n− (n = 1–3)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/4/10.1063/1.4737863
10.1063/1.4737863
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