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

详细信息    查看全文

• 作者：Alvaro Muñ ; oz-Castro ^{alvaro.munoz@unab.cl}
• 刊名：Chemical Physics Letters
• 出版年：2013
• 出版时间：3 January, 2013
• 年：2013
• 卷：555
• 期：Complete
• 页码：282-285
• 全文大小：653 K

文摘

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 (¦Ä_ij, i,j = x,  y, z), given by the anisotropic shielding surface (¦Ä_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 ? confined at the center of the icosahedral cage.