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Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules

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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/openAccess
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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2. <creator>Đorđević, Slađana</creator>
3. <creator>Solà i Puig, Miquel</creator>
4. <creator>Radenković, Slavko</creator>
5. <contributor>Agencia Estatal de Investigación</contributor>
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8. <subject>Molecular orbitals</subject>
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10. <subject>Aromaticitat (Química)</subject>
11. <subject>Aromaticity (Chemistry)</subject>
12. <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</description>
13. <date>2022-07-18</date>
14. <date>2022-07-18</date>
15. <date>2022-06-23</date>
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24. <relation>Versió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.2c01197</relation>
25. <relation>© Inorganic Chemistry, 2022, vol. 61, núm. 26, p. 10116-10125</relation>
26. <relation>Articles publicats (D-Q)</relation>
27. <relation>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/</relation>
28. <relation>Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020</relation>
29. <relation>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</relation>
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32. <publisher>American Chemical Society (ACS)</publisher>
33. <source>&#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</source>
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