The B2 Structural Motif as a Tool for Modulating Ring Currents in Monocyclic Li Clusters by Slađana Đorđević & Slavko Radenković
Author:Slađana Đorđević & Slavko Radenković
Format: pdf
Tags: Magnetically induced current densities, calculated at the M06-2X/def2-TZVP level using the diamagnetic-zero version of the continuous transformation of origin of current density (CTOCD-DZ) method, were employed to study the aromaticity in Li3B2- and Li4B2 . It was found that the Li3/Li4 rings in Li3B2- and Li4B2 remarkably resemble the monocyclic Li3+ and Li42 + clusters. Unlike the parent Li3+ and Li42 + systems that sustain negligibly weak global current density circulation, the Li3B2- and Li4B2 clusters exhibit a strong diatropic current density. The present work demonstrates how structural modifications introduced by the B2 unit can be used for modulating the current density in cyclic Li-based clusters., current density; aromaticity; Li clusters; ab initio calculations
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