On the magnetic behavior of spherical aromatic compounds. Insights from the closo-[B12H12]2− cluster through chemical shift tensor maps

Abstract

We employ density functional methods in order to gain a deeper understanding into the magnetic behavior of the archetypal closo-[B12H12]2− cluster revealing the axis dependence of the spherical aromaticity phenomena through the graphical representation of the induced magnetic field. The analysis of the different components of the through-the-space chemical shift tensor (δij, i,j=x,y,z), given by the anisotropic shielding surface (δaniso) introduced here, allows to recognize anisotropic zones arising from the spherical aromatic behavior in conjunction to the expected isotropic region observed as a sphere of radius 0.6Å confined at the center of the icosahedral cage.