Collect. Czech. Chem. Commun. 1980, 45, 307-320

Electronic absorption spectrum and π-electronic structure of cryptocyanine

Miloš Titza, Antonín Nováka and Viktor Řehákb

a Research Institute of Organic Syntheses, 532 18 Pardubice - Rybitví
b Institute of Chemical Technology, 532 10 Pardubice


Absorption, fluorescence excitation and APF spectra of cryptocyanine have been measured. Dipole moment of the respective S1 excited state has been estimated from shifts of the marked maximum of the first absorption band in various solvents. On the basis of quantum-chemical calculations carried out by the PPP method in the approximation of quasi-real geometry we have received the optimum model of π-electronic structure of the cryptocyanine molecule and therefrom the theoretical electronic singlet spectrum inclusive character of the S0 - S1 transition.