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

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.