New-synthesized pyrazoloquinoline as promising luminescent materials

A new theoretical method for searching the light-emitting diodes with the desired technological parameters is proposed. This method is grounded on the complex use of molecular dynamics and quantum chemical methods for the prediction of the main directions of the design of the corresponding light sources. Comparison of the theoretical simulations and measured parameters is made. A crucial role of the solvents on the performed theoretical simulations was shown. It was found that several observed discrepancies between the theoretical simulations and experimental data may be explained within the red Stocks shifts of the emission spectra. Generally, the simulated spectra within a framework of the proposed approach describe well the observed experimental dependences. Depending on the substituted group (hydrogen, phenyl, methyl and their combination), we have established a correlation between the spectral shift of blue luminescence from 161 up to 3200cm(-1). A quantum efficiency (about 0.20%) allows to propose the investigated materials' blue-light luminophore. The approach may be recommended for searching the organic chromophore for light-emitting diodes. (c) 2005 Elsevier Ltd. All rights reserved.