The electronic spectra of 2- chlorothiophene and 3-chlorothiophene in the vacuum ultraviolet photoabsorption energy region (3.9–10.8 eV)

F. V. S. Oliveira, A. Souza Barbosa, N. C. Jones, S. V. Hoffmann, P. Limão-Vieira

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The absolute photoabsorption cross-sections for 2-chlorothiophene (2-Cl-Th) and 3-chlorothiophene (3-Cl-Th), in the 3.9–10.8 eV energy range, were recorded for the first-time using synchrotron radiation. New ab initio theoretical calculations performed at the time-dependent density functional theory (TD-DFT) level were used to help interpret the photoabsorption spectra. These have provided important information on the nature of the excited states which have been assigned to valence, mixed valence-Rydberg and Rydberg transitions. The combination of high-resolution vacuum ultra-violet synchrotron radiation with TD-DFT, represents the most comprehensive and self-consistent assignment of the chlorothiophenes electronic excitation to date. Photolysis lifetimes in the Earth^{\prime}s upper atmosphere for both chemical compounds have been estimated from the absolute photoabsorption cross-sections. Potential energy curves have been obtained at the TD-DFT level of theory, showing that the dissociative character of the lowest-lying electronic states is more efficient in 3-Cl-Th.

Original languageEnglish
Article number108443
Number of pages15
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume296
DOIs
Publication statusPublished - Feb 2023

Keywords

  • 2-chlorothiophene
  • 3-chlorothiophene
  • Cross section
  • Photoabsorption
  • Rydberg states
  • VUV

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