Charge density flow as a driving force of distortion in excited protonated azaaromatics |
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Authors: | Jacek Waluk Anna Grabowska Józef Lipinski |
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Institution: | nstitute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland;Institute of Organic and Physical Chemistry, Technical University, Wroc?aw, Poland |
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Abstract: | The INDO method was used to calculate electronic charge densities in the ground and lowest excited singlet and triplet states of neutral and protonated 2,3- and 1,4-diaza derivatives of naphthalene and phenanthrene, and benzo (a) phenazine. Experiniental changes of pKa upon excitation can be correlated with the values of electron density flow into the heterocy- clic ring. Electron-density increase turns out to be a major factor which causes distortion in some excited protonated species. |
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