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

• Authors: I. Deperasińska , A. Makarewicz , A. Szemik-Hojniak
• Languages of publication: EN

Abstracts

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.

Keywords

EN

31.15.Ew; 34.50.Gb; 34.70.+e

Discipline

• 34.50.Gb: Electronic excitation and ionization of molecules
• 34.70.+e: Charge transfer(for charge transfer in biological systems, see 82.39.Jn in physical chemistry)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2007
• Volume: 112
• Issue: S
• Pages: S-71-S-84

Dates

published

2007-12

received

2007-10-26

Contributors

author

I. Deperasińska

• Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland

author

A. Makarewicz

• Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland

author

A. Szemik-Hojniak

• Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland

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Identifiers

DOI

10.12693/APhysPolA.112.S-71