Condensation of Acetoanthranil Derivatives with Benzene

Pyroelectricity of Molecular Crystals: Benzene Derivatives

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives

Rearrangement of Dewar benzene derivatives studied by DFT.

Skeletal rearrangement of a series of substituted Dewar benzenes to biaryl products was studied with DFT methods. Excellent agreement of calculated free energies of activation with experimental kinetic data was achieved. Two different transition states were proposed to be involved in the rearrangement. The reaction path was studied both by static intrinsic reaction coordinate (IRC) calculations...

Adsorption of simple benzene derivatives on carbon nanotubes

The adsorption of simple benzene derivatives composed of a benzene ring with NO2, CH3, or NH2 functional groups on a semiconducting single-wall carbon nanotube is studied using the density-functional theory within the local-density approximation. The effects of molecular relaxation in the adsorption process are obtained, as well as the adsorption energies and equilibrium distances for several m...

Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives

The electron delocalization of benzene (C6H6) and hexafluorobenzene (C6F6) was analyzed in terms of the induced magnetic field, nucleus-independent chemical shift (NICS), and ring current strength (RCS). The computed out-of-plane component of the induced magnetic field at a distance (r) greater than or equal to 1.0 Å above the ring center correlates well (R (2)>0.99) with the RCS value. Accordi...