The effect of zinc ion on the absorption and emission spectra of glutathione derivative: Predication by ab initio and DFT methods

Abstract

Relying on the reaction of o-phthalaldehyde (OPA) with glutathione (GSH) to form a highly fluorescence derivative GSH–OPA has been widely used to measure reduced glutathione. In order to better understand spectra property of the GSH–OPA and the effect of zinc ion on it, the ground and the lowest singlet excited state properties, the electronic absorption and emission spectra are predicted by ab initio and DFT methods. The absorption spectra are simulated using time dependent DFT method (TD-DFT) whereas the emission spectra are approximated by optimizing the lowest singlet excited state by HF/CI-Singles and then subsequently using this geometry for the TD-DFT calculations. The solvent effects on transition energies have been described within the conductor-like polarizable continuum model (CPCM). The calculated transition energies (absorption and emission) are in agreement with available experimental information.