The interpretation of the distortions electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there an accumulation density (ρ) outside cavity 22-CPs. nature through-space (ts) interaction still under debate. relative importance ts and through-bond (tb) open question. In attempt to clarify these points, we have investigated five 22-CPs their corresponding...

Six new multicomponent solids of 9-ethyladenine and oxalic acid have been detected characterized. The salt screening has performed by mechanochemical solvent crystallization processes. Single crystals the anhydrous salts in 1:1 2:1 nucleobase:coformer molar ratio were obtained solution elucidated single-crystal X-ray analysis. supramolecular interactions observed these studied using density fun...

Modified ANO-RCC basis sets are used to determine twelve molecular graphs of the Ehrenfest force for H2, CH4, CH2O, CH3NO, C2H2, C2H4, C3H3NO, N4H4, H2O, (H2O)2, (H2O)4 and (H2O)6. The molecular graphs include all types of topological critical points and a mix of bonding types is chosen to include sigma-, π- and hydrogen-bonding. We then compare a wide range of point properties: charge density,...

The electronic structure and spectroscopic properties of seven recently reported rhenium(i) phenanthroline complexes were investigated theoretically by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. All the seven complexes are shown here to be better electron transport materials with high quantum efficiency in OLED devices due to their high electr...

In the present study we consider structural and energetic aspects of spatial confinement of the H-bonded systems. The model dimeric systems: HF···HF, HCN···HCN and HCN···HCCH have been chosen for a case study. Two-dimensional harmonic oscillator potential, mimicking a cylindrical confinement, was applied in order to render the impact of orbital compression on the analyzed molecular complexes. T...