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Title: | Inversion of aromaticity of NH-tautomers of free-base corroles in the lowest triplet T-1-state | Authors: | Gladkov, L. L. Klenitsky, D., V Vershilovskaya, I. V. MAES, Wouter Kruk, M. M. |
Issue Date: | 2022 | Publisher: | SPRINGER | Source: | Journal of Applied Spectroscopy, 89 (3) , p. 426 -432 | Abstract: | The aromaticity in the lowest triplet T-1-state of NH-tautomers of corrole free bases with different peripheral substitution architecture was investigated using quantum chemistry methods. It was established that the dominant pi-conjugation pathways differed for the NH-tautomers although the dominant pi-conjugation pathways in the ground singlet (S-0) and excited triplet (T-1) states for each of the two tautomers were the same. The degree of aromaticity of the macrocycle in the triplet T-1-state was found to decrease distinctly as compared to the ground S-0-state. It was shown that the macrocycle of the corrole free bases in the triplet T-1-state should be considered antiaromatic. Relationships of the degree of aromaticity with the macrocycle conformation and electronic effects of peripheral substituents were discussed. | Notes: | Kruk, MM (corresponding author), Belarusian State Technol Univ, Minsk, BELARUS. llglad@tut.by; wouter.maes@uhasselt.be; m.kruk@belstu.by |
Keywords: | free base corroles;NH-tautomers;triplet state;pi-conjugation;aromaticity | Document URI: | http://hdl.handle.net/1942/38020 | ISSN: | 0021-9037 | e-ISSN: | 1573-8647 | DOI: | 10.1007/s10812-022-01374-w | ISI #: | 000832490100011 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2023 |
Appears in Collections: | Research publications |
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При тушении флуоресценции молекул порфирина энергетический интервал меньше 7800 см-1, поэтому при тушении флуоресценции засел.pdf | Peer-reviewed author version | 897.74 kB | Adobe PDF | View/Open |
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