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<p>A&#xa0;generalized spectroscopic criterion for assessing excited-state aromaticity is developed and applied to determine the aromaticity of the low-lying singlet excited states (S<sub>1</sub>, S<sub>2</sub>, S<sub>3</sub>, and S<sub>4</sub>) of porphin. Predictions from spectroscopic criterion are validated by magnetically induced current calculations. The analysis performed reveals that magnetic dipole-allowed transitions can be used for a&#xa0;fast, qualitative prediction of excited-state aromaticity.</p>

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Low-lying singlet excited-state aromaticity of porphin

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • L. I. Valiulina,
  • V. N. Cherepanov

摘要

A generalized spectroscopic criterion for assessing excited-state aromaticity is developed and applied to determine the aromaticity of the low-lying singlet excited states (S1, S2, S3, and S4) of porphin. Predictions from spectroscopic criterion are validated by magnetically induced current calculations. The analysis performed reveals that magnetic dipole-allowed transitions can be used for a fast, qualitative prediction of excited-state aromaticity.