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- Title
The B 2 Structural Motif as a Tool for Modulating Ring Currents in Monocyclic Li Clusters.
- Authors
Đorđević, Slađana; Radenković, Slavko
- Abstract
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 Li 3 B 2 − and Li 4 B 2 . It was found that the Li 3 / Li 4 rings in Li 3 B 2 − and Li 4 B 2 remarkably resemble the monocyclic Li 3 + and Li 4 2 + clusters. Unlike the parent Li 3 + and Li 4 2 + systems that sustain negligibly weak global current density circulation, the Li 3 B 2 − and Li 4 B 2 clusters exhibit a strong diatropic current density. The present work demonstrates how structural modifications introduced by the B 2 unit can be used for modulating the current density in cyclic Li-based clusters.
- Subjects
AROMATICITY; DENSITY; CURRENT density (Electromagnetism); LITHIUM; DIAMAGNETISM
- Publication
Chemistry (2624-8549), 2021, Vol 3, Issue 3, p1063
- ISSN
2624-8549
- Publication type
Article
- DOI
10.3390/chemistry3030077