Abstract
Semiempirical computational methods (AM1 for geometries, ZINDO for electronic transition energies) were used to calculate the absorption and fluorescence spectra of a series of oligophenylenes, their heteroaromatic substituted derivatives, and aryl substituted open-chain and bridged polyenes. The calculations were calibrated on a series of 61 (for absorption) and 42 (for fluorescence) compounds and are shown to reproduce experimental data with an accuracy of <1200 cm −1. Based on these results, calculations on possible synthetic targets for compounds to be used as scintillating fluors in high-energy particle detection were performed, whereby absorption and emission wavelengths were predicted for 15 and 34 compounds, respectively.
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