Quantum chemical study on Acridine Orange dye structural transformations under laser desorption/ionization on the surface of thermoexfoliated graphite.

Density functional theory method with functional B3LYP and 6-31G (d,p) basis set has been used to examine the possible structures of acridine orange fragments resulting from laser irradiation of dye adsorbed on the surface of thermoexfoliated graphite under mass spectrometric experiment. The structures and thermodynamic parameters of these fragments have been found as well as the order of their formation. [ABSTRACT FROM AUTHOR]