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Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules
Resource identifiers
http://hdl.handle.net/10256/21357
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(DUGiDocs. Recerca)

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Title:
Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules
Subject:
Orbitals moleculars
Bor
Molecular orbitals
Boron
Aromaticitat (Química)
Aromaticity (Chemistry)
Description:
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
S. Dj. and S. R. thank the Serbian Ministry of Education, Science and Technological Development (Agreement No. 451-03-68/2022-14/200122) for partial support of this work. M.S. is grateful for the financial support from the Ministerio de Ciencia e Innovación (PID2020-113711GB-I00) and the Generalitat de Catalunya (Project 2017-SGR-39)
Origin:
© Inorganic Chemistry, 2022, vol. 61, núm. 26, p. 10116-10125
Articles publicats (D-Q)
&#272or&#273evi&#263, Sla&#273ana Solà i Puig, Miquel Radenkovi&#263, Slavko 2022 Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules Inorganic Chemistry 61 26 10116 10125
Idioma:
English
Relationship:
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.inorgchem.2c01197
info:eu-repo/semantics/altIdentifier/issn/0020-1669
info:eu-repo/semantics/altIdentifier/eissn/1520-510X
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/
Author/Producer:
Đorđević, Slađana
Solà i Puig, Miquel
Radenković, Slavko
Editor:
American Chemical Society (ACS)
Other collaborators/producers:
Agencia Estatal de Investigación
Rights:
Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
Date:
info:eu-repo/date/embargoEnd/2023-06-23
2022-06-23
Resource type:
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
Format:
10 p.
application/pdf

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