The structure of 2,3,6,7,10,11-hexahydroxytriphenylene (hhtp) methanol monosolvate, C18H12O6·CH3OH, has triclinic symmetry (space group P-1). The compound has a three-dimensional layered network structure formed by intermolecular hydrogen bonding. Structure analysis with Hirshfeld surfaces is shown to be a sensitive method for comparing π-stacking effects in the five known solvates of hhtp. The...

In order to understand how the polarization of aromatic systems, through the introduction of a nitrogen heteroatom, affects the π-π interactions and crystal packing of mercury coordination compounds, in this study, N-(quinolin-2-yl)pyrazine-2-carboxamide and N-(quinolin-3-yl)pyrazine-2-carboxamide ligands were employed in the synthesis of five Hg(II) complexes, [HgBr2(L2=quin)2]n, 1, [HgI2(L2=q...

Extremely extensive calculations of potential energy surfaces for the parallel-displaced configuration of pyridine dimer systems have been carried out using a dispersion-corrected density functional. Instead of focusing on stationary geometries these calculations provide much deeper insight into the "landscape" of the interaction energies of the particular systems-one can learn how the pyridine...

The polymer possessing with planar structure can be activated and guided to encapsulate the inner space of SWNT and form a helix through van der Waals interaction and the π-π stacking effect between the polymer and the inner surface of SWNT. The SWNT size, the nanostructure and flexibility of polymer chain are all determine the final structures. The basic interaction between the polymer and the...

Intrinsically low electrical conductivity of organic semiconductors hinders their further development into practical electronic devices. Herein, we report on an efficient chemical self-doping to increase the conductivity through one-dimensional stacking arrangement of electron donor-acceptor (D-A) molecules. The D-A molecule employed was a 1-methylpiperidine-substituted perylene tetracarboxylic...

The stacking interaction of nucleic acid bases is studied by molecular dynamic simulation in the ApA, ApC, CpA and CpC ribodinucleoside monophosphates. The rate of stacking was analyzed during the molecular dynamic simulation using three geometry parameters – the distance between the nitrogen atoms of nucleic acid bases linked to sugar with the glysosidic bond and by two angles that depend on m...

Self-assembly of π-conjugate molecules often leads to formation of well-defined nanofibril structures dominated by the columnar π-π stacking between the molecular planes. These nanofibril materials have drawn increasing interest in the research frontiers of nanomaterials and nanotechnology, as the nanofibers demonstrate one-dimensionally enhanced exciton and charge diffusion along the long axis...

Parallel-displaced π-stacking in the benzene dimer and larger polycyclic aromatic hydrocarbons is driven by competition between dispersion exchange-repulsion interactions. The present work examines whether same true porous frameworks that exhibit stacking interactions, including [18]annulene dimer, porphyrin several models of covalent organic framework known as COF-1. Interaction energies their...