Related Experiment Videos
Magnetic properties and aromaticity of o-, m-, and p-benzyne
Frank De Proft1, Paul von Ragué Schleyer, Joop H van Lenthe
1Eenheid Algemene Chemie, Vrije Universiteit Brussel Faculteit Wetenschappen, Pleinlaan 2, 1050 Brussel, Belgium.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|August 31, 2002
Abstract:
The relative aromaticities of the three singlet benzyne isomers, 1,2-, 1,3-, and 1,4-didehydrobenzenes have been evaluated with a series of aromaticity indicators, including magnetic susceptibility anisotropies and exaltations, nucleus-independent chemical shifts (NICS), and aromatic stabilization energies (all evaluated at the DFT level), as well as valence-bond Pauling resonance energies. Most of the criteria point to the o-benzyne