Computational methods as an aid in the design of fluorophores with predictable absorption and emission wavelengths

Semiempirical computational methods (AM1 for geometries, ZINDO for electron ic transition energies) were used to calculate the absorption and fluoresce nce spectra of a series of oligophenylenes, their heteroaromatic substitute d derivatives, and aryl substituted open-chain and bridged polyenes. The ca lculations were calibrated on a series of 61 (for absorption) and 42 (for f luorescence) compounds and are shown to reproduce experimental data with an accuracy of < 1200 cm(-1). Based on these results, calculations on possibl e synthetic targets for compounds to be used as scintillating fluors in hig h-energy particle detection were performed, whereby absorption and emission wavelengths were predicted for 15 and 34 compounds, respectively. (C) 1999 Elsevier Science B.V. All rights reserved.