Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 21, 2020
Previous Article Next Article

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

Author affiliations

Abstract

In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such as B11C+, B11Be, B10BeC, B10C22+, B10Be22− B9Be2C, and B9BeC2+. The search for the global minimum was realized by utilizing genetic algorithms, while the induced magnetic field, electronic localization function, magnetic current densities, and multicenter aromaticity criteria were calculated to understand their electronic delocalization. Our results show that, in general, C atoms avoid hypercoordination, whereas we have found species with Be atoms located in hypercoordinated positions that are relatively stable. Our analysis of aromaticity indicates that B12 has double σ and π disk aromaticity. Mono, double or triple substitution of B by C+ or Be reduces somewhat the aromaticity of the clusters, but less in the case of Be substitution.

Graphical abstract: Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

Back to tab navigation

Supplementary files

Article information


Submitted
06 Apr 2020
Accepted
07 May 2020
First published
08 May 2020

Phys. Chem. Chem. Phys., 2020,22, 12245-12259
Article type
Paper

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

R. Islas, D. Inostroza, D. Arias-Olivares, B. Zúñiga-Gutiérrez, J. Poater and M. Solà, Phys. Chem. Chem. Phys., 2020, 22, 12245
DOI: 10.1039/D0CP01844A

Social activity

Search articles by author

Spotlight

Advertisements