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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.