Vibrational and electronic absorption spectroscopy of dibenzo[b,def] chrysene and its ions

Haiyan Wang, Jan Szczepanski, So Hirata, Martin Vala

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The vibrational and electronic absorption spectra of dibenzo[b,def]chrysene (DBC) and its ions in argon matrixes have been recorded. Assignment of the observed infrared (IR) bands has been made by comparison with the density functional theory (DFT) computations of harmonic vibrational frequencies (with 6-31G(d,p) or 6-311+G(d,p) basis sets). Extensive time-dependent (TD) DFT calculations of vertical excitation energies have aided in the assignment of the experimental electronic absorption transitions. In general, the theoretical predictions are in good agreement with the observed ultraviolet and visible bands. By correlating IR and UV-visible band intensities (after UV photolysis), it has been shown that both DBC cations and anions are formed. The IR band intensity distributions of the DBC ions differ markedly from neutral DBC. A synthetic spectrum composed of neutral, cationic, and anionic DBC contributions compares reasonably well with the interstellar features of the "unidentified infrared" (UIR) bands from the reflection nebula NGC 7023. Finally, it is shown that the electronic absorption bands of the DBC ions lie in close proximity to several of the diffuse interstellar visible absorption bands (DIBs).

Original languageEnglish (US)
Pages (from-to)9737-9746
Number of pages10
JournalJournal of Physical Chemistry A
Issue number43
StatePublished - Nov 3 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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