The B2 Structural Motif as a Tool for Modulating Ring Currents in Monocyclic Li Clusters

Autor:	Slađana Đorđević, Slavko Radenković
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	current density aromaticity Li clusters ab initio calculations Chemistry QD1-999
Zdroj:	Chemistry, Vol 3, Iss 3, Pp 1063-1073 (2021)
Druh dokumentu:	article
ISSN:	2624-8549
DOI:	10.3390/chemistry3030077
Popis:	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.
Databáze:	Directory of Open Access Journals
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