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PreprintCC BYChemRxiv

Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY

  • Maria Hasan1
  • Jakub Višňák2
  • Tashfeen Akhtar3,4
  • Mirza Wasif Baig5
5 affiliations
  1. 1Centre for Energy and Environmental Technologies (CEET, VSB-Technical University of Ostrava, 17. Listopadu, Ostrava, Czech Republic, 70800
  2. 2Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, Czech Republic, 12116
  3. 3Department of Chemistry
  4. 4Mirpur University of Science and Technology (MUST
  5. 5Heyrovský Institute of the Czech Academy of Sciences, Dolejškova 2155/3, Prague, Czech Republic, 18223
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Abstract

Photochemistry of all possible positional isomers of iodinated -BODIPY has been explored employing state of the art two-component relativistic sf-X2C-S-TD-DFT-SOC method. Vertical excitation energies; oscillator strength and spin–orbit couplings of first most promising electronic states have been computed. Effect of number of iodine atoms attached to BODIPY moiety and their topology on magnitude of vertical excitation energies have been explained in detail. Slater–Condon rules and El–Sayed rules which are special case of former have been effectively employed to explain magnitude of spin–orbit couplings between states of different multiplicities. Coupled states exhibiting anomalies from conventional El–Sayed rules have been explained with the help of orbitals involved in respective states. Effect of non-planarity of BODIPY ring on magnitude of spin–orbit couplings between states of different multiplicities have also been discussed. Most effective positions on BODIPY moiety that can turn in to effective photosensitizer by attaching iodine atoms on them has been explored and explained.

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Cite

BibTeXRIS
BibTeX
@misc{hasan2026computational,
  title = {{Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY}},
  author = {Maria Hasan and Jakub Višňák and Tashfeen Akhtar and Mirza Wasif Baig},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008695/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008695/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY
AU  - Maria Hasan
AU  - Jakub Višňák
AU  - Tashfeen Akhtar
AU  - Mirza Wasif Baig
PY  - 2026
DA  - 2026/09/11
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008695/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008695/v1
AB  - Photochemistry of all possible positional isomers of iodinated -BODIPY has been explored employing state of the art two-component relativistic sf-X2C-S-TD-DFT-SOC method. Vertical excitation energies; oscillator strength and spin–orbit couplings of first most promising electronic states have been computed. Effect of number of iodine atoms attached to BODIPY moiety and their topology on magnitude of vertical excitation energies have been explained in detail. Slater–Condon rules and El–Sayed rules which are special case of former have been effectively employed to explain magnitude of spin–orbit couplings between states of different multiplicities. Coupled states exhibiting anomalies from conventional El–Sayed rules have been explained with the help of orbitals involved in respective states. Effect of non-planarity of BODIPY ring on magnitude of spin–orbit couplings between states of different multiplicities have also been discussed. Most effective positions on BODIPY moiety that can turn in to effective photosensitizer by attaching iodine atoms on them has been explored and explained.
ER  -