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

I. Deperasińskaa, A. Makarewicza and A. Szemik-Hojniakb aInstitute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland bFaculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland

Full Text PDF

Received: 26 10 2007;

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.

DOI: 10.12693/APhysPolA.112.S-71 PACS numbers: 31.15.Ew, 34.50.Gb, 34.70.+e