CRYSTAL-STRUCTURES OF AMINOPHENALENONES WITH RELATION TO THEIR SPECTRAL PROPERTIES

X-ray structural investigations of 9-amino-1H-phenalen-1-one (C13H9NO) , N-(1-oxo-1-H-phenalen-9-yl)-acetamide (C-15 H11NO2) and 9-(methylami no)-1H-phenalen-1-one-1,4-dioxan-2-yl hydroperoxide solvate (C18H19NO5 ) (R-F = 0.039, 0.054 and 0.042, respectively) together with semiempir ical calculations (AM1 and INDO/S) of electronic excitations have been carried out. The changes in molecular geometries under the influence of intermolecular interactions are used to interpret spectral properti es of these compounds, in particular the decrease of the Stockes shift of 6-aminophenalenone with the increase in the solvent polarity.