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New Electronic Transition of Ovalene in Solid <i>para</i>-H<sub>2</sub>: The S<sub>1</sub>-S<sub>0</sub> Transition with Its Origin at 19 400 cm<sup>-1</sup>.

ABSTRACT: As part of our ongoing efforts to evaluate solid para-H2 as a matrix host for electronic spectroscopy and to explore its potential in identifying carriers of the diffuse interstellar bands (DIBs), we previously reported the electronic spectrum of ovalene (C32H14), a medium-sized planar PAH with D2h symmetry, in solid para-H2 and reassigned the previously reported S1-S0 spectral features to the S2-S0 transition with a lifetime of ∼1.7 μs (Weber, I., J. Phys. Chem. Lett. 2024, 15, 10696). Extending our investigation to lower energies, we now report a second set of spectral features, previously unobserved, with a prominent origin band at ∼19 400 cm-1 in solid para-H2, approximately 1650 cm-1 below the previously reported S2-S0 origin at 21 050 cm-1, and a short fluorescence lifetime of ∼10 ns. We assigned these new features to the S1-S0 transition based on quantum-chemical calculations at the TD-B3LYP-D3BJ/6-311++G(2d,2p) level and Franck-Condon Herzberg-Teller simulations.

SUBMITTER: Weber I 

PROVIDER: S-EPMC12908154 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature

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New Electronic Transition of Ovalene in Solid &lt;i&gt;para&lt;/i&gt;-H&lt;sub&gt;2&lt;/sub&gt;: The S&lt;sub&gt;1&lt;/sub&gt;-S&lt;sub&gt;0&lt;/sub&gt; Transition with Its Origin at 19 400 cm&lt;sup&gt;-1&lt;/sup&gt;.

Weber Isabelle I   Langner Johanna J   Witek Henryk A HA   Lee Yuan-Pern YP  

The journal of physical chemistry letters 20260129 6

As part of our ongoing efforts to evaluate solid <i>para</i>-H<sub>2</sub> as a matrix host for electronic spectroscopy and to explore its potential in identifying carriers of the diffuse interstellar bands (DIBs), we previously reported the electronic spectrum of ovalene (C<sub>32</sub>H<sub>14</sub>), a medium-sized planar PAH with <i>D</i><sub>2<i>h</i></sub> symmetry, in solid <i>para</i>-H<sub>2</sub> and reassigned the previously reported S<sub>1</sub>-S<sub>0</sub> spectral features to th  ...[more]

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