The spectral-luminescence studies demonstrated that the shift of the fluorescence and generation of light wavelength to the range ) (,, νλ osc genflabs = 260 - 760 nm with the decrease of the number of cycles or groups of atoms in the structure of molecules is accompanied by the decrease of the fluorescence quantum yield fl γ from 1,0 to 0,0001, the rate of the radiation decay fl k from 109 s-1 to 106 s-1. In the given research practically important results are given and is shown, that the complex experimental-settlement method is necessary for new technologies in optics and spectroscopy for forecasting the structure and properties for multinuclear of compounds, allowing to units the isolated of results received from the different of the methods. The applications of quantum-mechanical models for the study of processes of deactivation in complex molecules offers fundamental advantages over probability of models. In LCAO MO CSF CI INDO/S methods, the wave function of the quantum compounds of contains the information on each the atom and spectral parameters of atoms (of the methods - nuclear magnetic resonans (NMR 13C and 1H), infrared absorption (IR), laser and, lamp pumping, luminescence, and other).