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

• Published in: Physical chemistry chemical physics : PCCP Vol. 22; no. 21; pp. 12245 - 12259
• Main Authors: Islas, Rafael, Inostroza, Diego, Arias-Olivares, David, Zúñiga-Gutiérrez, Bernardo, Poater, Jordi, Solà, Miquel
• Format: Journal Article
• Language: English
• Published: 04.06.2020
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d0cp01844a

In the current work, a new family of isoelectronic analogues to B 12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such as B 11 C + , B 11 Be − , B 10 BeC, B 10 C 2 2+ , B 10 Be 2 2− B 9 Be 2 C − , and B 9 BeC 2 + . 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 B 12 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. Isoelectronic substitutions (B → Be − and B → C + ) were carried out in the B 12 cluster and a new set of compounds was proposed. Changes in the molecular (bowl-shaped) and electronic (disk aromaticity) structure due to substitution were analyzed.