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Gas phase spectra of all-benzenoid polycyclic aromatic hydrocarbons: Triphenylene
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10.1063/1.2484344
/content/aip/journal/jcp/126/8/10.1063/1.2484344
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2484344

Figures

Image of FIG. 1.
FIG. 1.

Left: The structure of triphenylene demonstrating its all-benzenoid character. The lengths of the carbon-carbon bonds are indicated in Å . The bond lengths within the benzenoid rings (as drawn) are shorter by about as compared to those between the benzenoid rings. Right: The next smallest of the all benzenoid PAHs.

Image of FIG. 2.
FIG. 2.

(Top) Calculated vibronic spectrum of triphenylene. (Bottom) LIF spectrum of triphenylene.

Image of FIG. 3.
FIG. 3.

Cartoon depictions of the and states of triphenylene. The potential energy curves are to scale and represent distortion of an atomic unit along , the Kekulé mode of the central ring, either side of equilibrium.

Image of FIG. 4.
FIG. 4.

The dispersed fluorescence spectrum from . The LIF spectrum is reflected below to highlight the similarities in their structure.

Image of FIG. 5.
FIG. 5.

Fluorescence decay from .

Tables

Generic image for table
Table I.

Frequencies and assignments of bands observed in the LIF spectrum of triphenylene (Fig. 2).

Generic image for table
Table II.

A comparison of the computationally determined ground state vibrational frequencies with the vibrational frequencies of the vibronic bands in this study. Excited state frequencies were obtained by stepping the normal mode and performing TDDFT calculations at each point. Since the band could not be observed, the frequency of mode 35 is fixed at , the value from Chojnacki et al.(Ref. 6). The assignment for the band is uncertain.

Generic image for table
Table III.

Parameters describing the modes as described in Sec. III for simulation of the LIF spectrum. The frequencies, , are given in , with the lower state frequencies being used in Eq. (4). Reduced masses, , are given in amu. Other parameters are given in a.u. The Franck-Condon factor for transitions is taken as with that of transitions taken as .

Generic image for table
Table IV.

Assignment of bands observed in the dispersed fluorescence spectrum of triphenylene obtained by pumping .

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/content/aip/journal/jcp/126/8/10.1063/1.2484344
2007-02-22
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Gas phase spectra of all-benzenoid polycyclic aromatic hydrocarbons: Triphenylene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2484344
10.1063/1.2484344
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