Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules
Đorđević, Slađana
Solà i Puig, Miquel
Radenković, Slavko
Agencia Estatal de Investigación
Orbitals moleculars
Bor
Molecular orbitals
Boron
Aromaticitat (Química)
Aromaticity (Chemistry)
Boron clusters are polyhedral boron containing structures that have unique features and properties. The disk-like boron clusters are among the most fascinating boron cluster forms. These clusters have a molecular orbital distribution similar to the one derived from the simple particle-on-a-disk model. In this model, the molecular orbitals come by pairs except for m = 0. Disk-like boron clusters in their singlet ground state are aromatic when they reach a closed-shell structure. One could expect that disk-like aromatic boron clusters in the singlet state, when acquiring or releasing two electrons, may be also aromatic in the lowest-lying triplet state. We use magnetically induced current densities and bond current strengths to analyze the aromatic character of a series of disk-like boron clusters. Our results show that, with the exception of triplet 3B19-, the disk-like boron clusters follow Hückel and Baird's rules if one considers the different molecular orbitals grouped by its symmetry. We also found that, if the lowest-lying triplet state in disk-like boron clusters is aromatic, this triplet state is the ground state for this species
2022-06-23
info:eu-repo/semantics/article
0020-1669
http://hdl.handle.net/10256/21357
https://doi.org/10.1021/acs.inorgchem.2c01197
035472
1520-510X
eng
Versió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.2c01197
© Inorganic Chemistry, 2022, vol. 61, núm. 26, p. 10116-10125
Articles publicats (D-Q)
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020
DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO
info:eu-repo/semantics/openAccess
Tots els drets reservats
American Chemical Society (ACS)
Đorđević, Slađana Solà i Puig, Miquel Radenković, Slavko 2022 Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules Inorganic Chemistry 61 26 10116 10125