Advanced Materials: TechConnect Briefs 2015Advanced Materials TechConnect Briefs 2015

Informatics, Modeling & Simulation Chapter 2

Study of the photocatalytic oxidation mechanism of 1,3-dihydroxyanthraquinone using DFT methodology

C.M. Cortés-Romero, E. Ortiz, A. Cuán, H. Solís
Universidad Autónoma de Querétaro, Mexico

pp. 83 - 86

Keywords: 1, 3-dihydroxyanthraquinone, photocatalytic oxidation, IR spectrum, UV-Vis spectrum, quantum-chemistry methods

Chemical degradation of organic pollutants present not only in water but also in air and earth, has become the target of industrial and academic groups due to the negative impact that they have to the environment. Advanced oxidation processes are used for this purpose and nanomaterials are the keystone in some of these since they exhibit enormous activity and profitability. In this work, a theoretical study of the structural and electronic properties of the 1,3 -dihydroxyanthraquinone molecule and the formation of •OH radical during the oxidation process were performed in order to gain insight on the reaction mechanism assuming a photocatalytic process is carried out. The geometries of the 1,3-dihydroxyanthraquinone conformers were optimized using the M05-2X/6-311++g(d,p) level of theory. Calculations were performed in gas phase as well as accounting for water as solvent using Polarizable Continuum Model (PCM). The complete set of molecular conformers was calculated. Also, the electronic structure based on charge distribution and dipole moments were calculated. The spatial distributions of the frontier orbitals (HOMO and LUMO) are described to determine nucleophilic and electrophilic activity of functional groups. Moreover, IR and UV spectra have been calculated according to the vibrational frequencies and absorption bands, respectively.