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Perfectly planar boronyl boroxine D 3h B6O6: A boron oxide analog of boroxine and benzene
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10.1063/1.4811330
/content/aip/journal/jcp/138/24/10.1063/1.4811330
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811330

Figures

Image of FIG. 1.
FIG. 1.

Optimized structures of boronyl boroxine BO (, A′) and its anion BO (, A) at the B3LYP/6-311+G(d,p) level, as compared to that of boroxine BOH (, A′). The bond distances (in Å) are indicated at B3LYP and [PBE1PBE] levels. The B atom is in blue, O in red, and H in gray.

Image of FIG. 2.
FIG. 2.

Representative isomeric structures of BO with their relative energies (in kcal/mol) indicated at the B3LYP/6-311+G(d,p) and single-point CCSD(T)//B3LYP/6-311+G(d,p) levels. The B atom is in blue, and O is in red.

Image of FIG. 3.
FIG. 3.

Optimized structures of boronyl boroxine BO (, A′) at the CCSD/6-31G(d) and [CCSD/6-311+G(d,p)] levels. The B atom is in blue, and O is in red.

Image of FIG. 4.
FIG. 4.

Comparison of the π molecular orbitals of (top panel) boronyl boroxine BO (, A′) with those of (bottom panel) benzene.

Image of FIG. 5.
FIG. 5.

Electron localization functions (ELFs) of BO (), BOH (), and CH with the π bifurcation values ELF indicated in the interval [0,1], which are indicators of π aromaticity.

Image of FIG. 6.
FIG. 6.

AdNDP bonding pattern of boronyl boroxine BO (, A′). The occupation numbers (ONs) are indicated.

Image of FIG. 7.
FIG. 7.

Sandwich-type [BO(BO)]Cr (, A) complex at the B3LYP/6-311+G(d,p) level, as compared with its boroxine and benzene counterparts: [BOH]Cr (, A) and [CH]Cr (, A). Selected bond distances (in Å) are labeled. The B atom is in blue, O in red, Cr in pink, and C and H in gray.

Tables

Generic image for table
Table I.

Natural atomic charges q (|e|), lowest vibrational frequencies ν (cm), HOMO-LUMO energy gaps (ΔE, in eV), electron affinities (EA, in eV), and ionization potentials (IP, in eV) of BO(BO) () and its [BO(BO)]Cr () sandwich complex at the B3LYP/6-311+G(d,p) level, as compared with those of BOH (). NICS(1) values are also listed for , , and benzene.

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/content/aip/journal/jcp/138/24/10.1063/1.4811330
2013-06-25
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Perfectly planar boronyl boroxine D3h B6O6: A boron oxide analog of boroxine and benzene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811330
10.1063/1.4811330
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