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Probing the aromaticity of the [(HtAc)32-H)6], [(HtTh)32-H)6],+, and [(HtPa)32-H)6] clusters
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10.1063/1.3632056
/content/aip/journal/jcp/135/10/10.1063/1.3632056
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3632056

Figures

Image of FIG. 1.
FIG. 1.

Perspective view of the structure of [(HtAc)32-H)6], [(HtTh)32-H)6]+, and [(HtPa)32-H)6] (Ht = terminal H atoms, Hμ = bridging H atoms) clusters.

Image of FIG. 2.
FIG. 2.

Induced LDA total probability current density for [(HtAc)32-H)6] (top), [(HtTh)32-H)6]+ (middle), and [(HtPa)32-H)6] (bottom), plotted in the molecular plane. The dimensions are in Bohr atomic units. The magnetic field vector points towards the reader. Line intensity is proportional to the norm of the probability current density vector. The atomic centers are labeled and represented by small circles.

Image of FIG. 3.
FIG. 3.

Induced LDA paramagnetic (left) and diamagnetic (right) probability current density for [(HtPa)32-H)6], plotted in the molecular plane. Same conventions are used as in Figure 2.

Image of FIG. 4.
FIG. 4.

Perspective view of the divergence of the induced current density (div J(r)) in [(HtPa)32-H)6] at the iso-surface values of 0.010, 0.015, 0.020, and 0.050. The radii of the atomic centers correspond to their covalent radii. Each iso-surface encloses divergence values larger than the iso-surface value.

Tables

Generic image for table
Table I.

Calculated ADF-spin-orbit-ZORA energetic and structural properties of [(HtAc)32-H)6], [(HtTh)32-H)6]+, and [(HtPa)32-H)6] (Ht = terminal H atoms, Hμ = bridging H atoms) clusters.

Generic image for table
Table II.

Calculated Dirac-Coulomb LDA electronic, and energetic properties of[(HtAc)32-H)6], [(HtTh)32-H)6]+ and [(HtPa)32-H)6] (Ht = terminal H atoms, Hμ = bridging H atoms) clusters.

Generic image for table
Table III.

NICSs values (in ppm) considering scalar plus spin-orbit (ZORA + SO) effects. NICSzz is the out-of-plane (zz) component of the shielding tensor and NICSiso is the isotropic value.

Generic image for table
Table IV.

Induced ring current susceptibility (in nAT−1) in [(HtAc)32-H)6], [(HtTh)32-H)6]+, and [(HtPa)32-H)6].

Generic image for table
Table V.

TD-DFT + SO excitation energies calculations for frontier orbitals in [(HtAc)32-H)6], [(HtTh)32-H)6]+, and [(HtPa)32-H)6].

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/content/aip/journal/jcp/135/10/10.1063/1.3632056
2011-09-12
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Probing the aromaticity of the [(HtAc)3(μ2-H)6], [(HtTh)3(μ2-H)6],+, and [(HtPa)3(μ2-H)6] clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3632056
10.1063/1.3632056
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