Abstract Polycyclic aromatic hydrocarbons (PAHs) are persistent organic pollutants (POPs) that widely distributed in the environment and cause significant environmental damage. Furthermore, they endanger human health by polluting food from natural processing. Therefore, it is necessary to accurately detect PAHs various sample matrices, which requires precise, practical, rapid detection methods....

Abstract Nickel-catalyzed reductive homocoupling of aryl ethers has been achieved with Mg(anthracene)(thf)3 as a readily available low-cost reductant. DFT calculations provided rationale for the specific efficiency diorganomagnesium-type two-electron reducing agent. The show that dianionic anthracene-9,10-diyl ligand reduces two ether substrates, resulting in reaction through supply electrons t...

By employing DFT calculations, we show the influence of heteroatom substitution on triplet state (anti)aromaticity benzene, naphthalene and anthracene.

Our recently proposed theoretical formulation based on Bethe–Salpeter G(0)W(0) methodology is applied here to explore the quasiparticle and optical spectra of anthracene (C(14)H10) placed close to a metallic surface. Special attention is paid to explore how the energy shift and decay width of the low-lying anthracene bright excitons p, α and β depend on the type of the adjacent surface (describ...