Journal of Physical Chemistry A, Vol.108, No.52, 11728-11732, 2004
Visualizing degrees of aromaticity for different barbaralane systems
Aromaticity and homoaromaticity of a parent barbaralane and a tetraphosphabarbaralane of C-2v-symmetry are visualized by means of three-dimensional nucleus-independent chemical shift maps, showing the characteristic response properties of the electronic structure of these molecules. We combine this analysis with Car-Parrinello molecular dynamics simulations to incorporate the fluxional character of the tetraphosphabarbaralane and to show that atomistic motion at room temperature does not alter the aromaticity in this case.