Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C₃N monolayer

Abstract

Carbon–nitrogen based two dimensional frameworks have attracted significant attention due to their great potential for environmental applications.

Adsorption of aromatic molecules on a black phosphorene surface: a first-principles study

“…Therefore, the ability of different surfaces to detect or remove them from the environment has been investigated. [28][29][30] Aromatic rings are present in the structure of many drugs, and on the other hand, smart drug delivery using two-dimensional materials is of interest. 31 The results of the density functional theory (DFT) calculations of bromobenzyl cyanide adsorption on a green phosphorene surface showed weak adsorption.…”

“…Therefore, the ability of different surfaces to detect or remove them from the environment has been investigated. 28–30 Aromatic rings are present in the structure of many drugs, and on the other hand, smart drug delivery using two-dimensional materials is of interest. 31…”

Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study

“…To determine the properties of nanomaterials and consequently to investigate their appropriateness for specific applications we need to understand the intermolecular interactions with chemical species present in their immediate environment [1][2][3][4][5]. Nanotubes, nanosheets, and nanocages, are among the materials that have been explored in this respect for a wide number of applications.…”

Aggregation-Induced Emission of Contorted Polycondensed Aromatic Hydrocarbons Made by Edge Extension Using a Palladium-Catalyzed Cyclopentannulation Reaction

“…Contorted polycyclic aromatic hydrocarbons (PAHs) are conjugated compounds whose out-of-plane geometry is mostly caused by an intramolecular steric congestion. , PAHs bearing cyclopentadienide units, which can be considered as cross-sectional units of fullerenes, disclose prominent optoelectronic − properties and, consequently, are employed in organic field-effect transistors (OFETs), organic light emitting diodes (OLEDs), and organic photovoltaics (OPVs). , Thus, there is a growing interest in exploring versatile and efficient synthetic strategies to make new contorted PAH structures and explore their chemical and physical properties . Among others, palladium- and nickel-catalyzed cross-coupling reactions, notably, Heck, Negishi, Suzuki–Miyaura, and Sonogashira, , are widely utilized in the synthesis of PAHs. − In addition, cycloaddition reactions have traditionally been used in the synthesis of large PAHs, namely, Diels–Alder reaction, which proved to be a versatile synthetic approach to make large aromatic compounds .…”