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Excited-State (Anti)Aromaticity Explains Why Azulene Disobeys Kasha’s Rule
Journal of the American Chemical Society 145 (39): 21569–21575 (2023)
Fluorescence exclusively occurs from the lowest excited state of a given multiplicity according to Kasha’s rule. However, this rule is not obeyed by a handful of anti-Kasha fluorophores whose underlying mechanism is still understood merely on a phenomenological basis. This lack of understanding prevents the rational design and property-tuning of anti-Kasha fluorophores. Here, we propose a model explaining the photophysical properties of an archetypal anti-Kasha fluorophore, azulene, based on its ground- and excited-state (anti)aromaticity. We derived our model from a detailed analysis of the electronic structure of the ground singlet, first excited triplet, and quintet states and of the first and second excited singlet states using the perturbational molecular orbital theory and quantum-chemical aromaticity indices. Our model reveals that the anti-Kasha properties of azulene and its derivatives result from (i) the contrasting (anti)aromaticity of its first and second singlet excited…
Combination of resonance and non-resonance chiral Raman scattering in a cobalt(III) complex
Angewandte Chemie International Edition 2023: Early View
Solvent-controlled formation of alkali and alkali-earth-secured cucurbituril/guest trimers
Chemical Science 14 (35): 9258-9266 (2023)
Neutral sphingomyelinase 2 inhibitors based on the pyrazolo[1,5-a]pyrimidin-3-amine scaffold
European Journal of Medicinal Chemistry 259: 115674 (2023)