Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/15998
Title: Electronic structure, stability, and aromaticity of M<inf>2</inf>B<inf>6</inf> (M = Mg, Ca, Sr, and Ba): an interplay between spin pairing and electron delocalization†
Authors: Đorđević, Slađana
Radenkovic, Slavko
Issue Date: 2022
Abstract: It has been shown in previous studies that the Be2B6 complex exhibits a triplet ground state with double aromaticity. In this work, the stability, electronic structure, and aromaticity of the homologous series M2B6 (M = Mg, Ca, Sr and Ba) were examined and compared to those of Be2B6. At the CCSD(T)/def2-TZVP//B3LYP/def2-TZVP level of theory, the target molecules were found to be more stable in the singlet than in the triplet spin state. Magnetically induced current densities and multicentre delocalization index (MCI) were employed to assess the aromatic character of the studied complexes. Both employed methods agree that M2B6 (M = Mg, Ca, Sr and Ba) are π aromatic and σ nonaromatic in the singlet ground state, and double aromatic in the triplet state. It was demonstrated that the electron counting rules of aromaticity cannot be used to correctly predict the aromaticity and relative stability of the examined molecules in different spin states.
URI: https://scidar.kg.ac.rs/handle/123456789/15998
Type: article
DOI: 10.1039/d1cp04791d
ISSN: 1463-9076
SCOPUS: 2-s2.0-85126072523
Appears in Collections:Faculty of Science, Kragujevac

Page views(s)

335

Downloads(s)

9

Files in This Item:
File Description SizeFormat 
PaperMissing.pdf
  Restricted Access
29.86 kBAdobe PDFThumbnail
View/Open


Items in SCIDAR are protected by copyright, with all rights reserved, unless otherwise indicated.