The formation of CO2 in the gas phase and on a polyaromatic hydrocarbon surface (coronene) via three possible pathways is investigated with density functional theory. Calculations show that the coronene surface catalyses the formation of CO2 on model grain surfaces. The addition of 3O to CO is activated by 2530 K in the gas phase. This barrier is lowered by 253 K for the Eley–Rideal mechanism a...

In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon substituent on the Coronene (C24) was compared. The maximum value of RDF at 298 K and 0.1 MPa is 4.34 for 18 Si, A structure at 0.73 Å. On the basis of results, t...

Gaseous, ionized polycyclic aromatic hydrocarbons (PAHs) are thought to be responsible for a very common family of interstellar infrared emission bands. Here the near- and mid-infrared spectra of the cations of the five most thermodynamically favored PAHs up to coronene:phenanthrene, pyrene, benzo[e]pyrene, benzo[ghi]perylene, and coronene, are presented to test this hypothesis. For those mol...

Coronene was incorporated into cage-like sodalite-type porous organic salts (s-POSs) which have different degrees of heavy-atom effects depending on the substituents (methyl group and halogens) exposed pore surface. The combination external bromine iodine their oxygen barrier enabled coronene to exhibit room-temperature phosphorescence even in air, with a lifetime more than microseconds. More i...

In the class of isomeric linearly annelated derivatives of coronene, the species with greatest number of Kekulé structures is determined.

The research on donor–acceptor (D–A) cocrystalline structures based on organic semiconductive molecules has drawn great attention due to their unique optical and electronic properties. Among the building block molecules, derivatives of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-diimides (PTCDI) are of particular interest as these molecules form high performance n-type semiconductors with strong...