Chemical Physics Letters, Vol.555, 282-285, 2013
On the magnetic behavior of spherical aromatic compounds. Insights from the closo-[B12H12](2-) cluster through chemical shift tensor maps
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 (delta(ij), i,j = x, y, z), given by the anisotropic shielding surface (delta(aniso)) 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 0.6 angstrom confined at the center of the icosahedral cage. (C) 2012 Elsevier B. V. All rights reserved.