Chiral acrylic esters derived from biomass were developed as models to have a better insight in the aryl-vinyl π-stacking interactions. Quantum chemical calculations, NMR studies and experimental evidences demonstrated the presence of equilibriums of at least four different conformations: π-stacked and face-to-edge, each of them in an s-cis/s-trans conformation. The results show that the stabil...

Noncovalent interactions are important for determining the assembling modes of materials. Electronically neutral π-systems form stacking structures based on π–π interactions, which mainly derived from dispersion forces. Introducing charges into would affect interaction, owing to increased contribution electrostatic This unique we have proposed as iπ–iπ can provide ion pairs that assembled struc...

This perspective describes the current status of a recently discovered non-covalent interaction named as the n → π* interaction, which is very weak and counterintuitive in nature. In this review, we have provided a brief overview of the widespread presence of this interaction in biomacromolecules, small biomolecules and materials, as well as the physical nature of this interaction explored usin...

Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO2 and imidazole either isolated, adsorbed on a gold cluster or adsorbed on a gold surface. These computations are performed using MP2 as well as dispersion corrected density functional theory (DFT) techniques. Our results show that the CO2 interaction goes from π-type...

Interface engineering has been proven a powerful tool to improve performances of the perovskite solar cells (PSCs). Herein, highly π-conjugated graphdiyne (GDY) is employed as an interface linker between film and hole transport layer (HTL). It found that GDY can significantly suppress formation metallic Pb (a detrimental defect), reduces carrier recombination. The also form π-π stacking interac...

The title compound, C(19)H(14)ClO(2)PSe, was obtained in the reaction of the diphenyl-monoseleno-phosphinic acid ammonium salt with 4-chloro-benzoyl chloride. The dihedral angle between the P-bonded aromatic rings is 72.64 (14)°. Packing of the mol-ecules in the crystal is reinforced by π-π stacking inter-actions between two inversion-related 4-chloro-benzene rings [centroid-centroid separation...

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactio...

In the title compound, C(15)H(13)FN(2)O(3), the aromatic rings are aligned at an angle of 10.15 (3)°. The mol-ecules are packed with π-π stacking inter-actions [mean inter-planar distances of 3.339 (2) and 3.357 (3) Å] and the crystal structure is stabilized by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds. An intramolecular N-H⋯O interaction also occurs.

   Surfaces of synthesis cobalt disulfide has high electron density that could interact with polycyclic aromatic compounds by π-π stacking. Cobalt disulfide was synthesized with the hydrothermal method and characterized by field emission scanning electron microscopy, X-ray diffraction and energy-dispersive X-ray. Using tetracycline as a model analyte, the batch adsorption experiments were c...