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Theoretical Analysis of the Electronic Ground and Excited Franck-Condon State of 2-Alkylamino-(3, 5, or 6)-Methyl-4-Nitropyridine N-oxides

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Deperasińska I., Makarewicz A., Szemik-Hojniak A.
Acta Physica Polonica A
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2007
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vol. 112
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issue S
S-71-S-84
EN
We theoretically characterised properties of the electronic ground and excited Franck-Condon state of 2-alkylamino-(3, 5, or 6)-methyl-4- -nitropyridine N-oxides. The obtained results of time-dependent density functional theory calculations are consistent with the experimental absorption spectra. The nature of the lowest excited states of the considered N-oxides molecules is discussed. Two excited singlet states (in the midst of four lowest states) have the charge-transfer character. These states have different charge-transfer contribution of the two electron donor groups to the same electron acceptor. In consequence, different conditions for the promotion of intramolecular proton transfer in excited state are created in each case.
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Terrylene in a 2,3-Dichloronaphthalene Crystal. New System for Optical Single-Molecule Investigations

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Białkowska M., Chaładaj W., Makarewicz A., Kozankiewicz B.
Acta Physica Polonica A
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2015
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vol. 128
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issue 3
RK.128.3.1-1-RK.128.3.1-4
EN
Results of optical studies of a new single-molecule system, terrylene molecules in a 2,3-dichloronaphthalene crystal, are presented for the first time. Analysis of the second-order fluorescence intensity correlation function shows that the external heavy-atom effect (due to the chlorine atoms) contributes to the increase of the intersystem crossing rate constant for the S₁ → T₁ transition, by one order of magnitude, whereas the rate constant for the T₁ → S₀ transition is only weakly influenced.
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