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< dc:title > Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules </ dc:title >
< dc:creator > Đorđević, Slađana </ dc:creator >
< dc:creator > Solà i Puig, Miquel </ dc:creator >
< dc:creator > Radenković, Slavko </ dc:creator >
< dc:contributor > Agencia Estatal de Investigación </ dc:contributor >
< dc:subject > Orbitals moleculars </ dc:subject >
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< dc:subject > Molecular orbitals </ dc:subject >
< dc:subject > Boron </ dc:subject >
< dc:subject > Aromaticitat (Química) </ dc:subject >
< dc:subject > Aromaticity (Chemistry) </ dc:subject >
< dc: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 </ dc:description >
< dc:description > 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) </ dc:description >
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< dc:source > © Inorganic Chemistry, 2022, vol. 61, núm. 26, p. 10116-10125 </ dc:source >
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< dc:title > Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules </ dc:title >
< dc:creator > Đorđević, Slađana </ dc:creator >
< dc:creator > Solà i Puig, Miquel </ dc:creator >
< dc:creator > Radenković, Slavko </ dc:creator >
< dc:contributor > Agencia Estatal de Investigación </ dc:contributor >
< dc:subject > Orbitals moleculars </ dc:subject >
< dc:subject > Bor </ dc:subject >
< dc:subject > Molecular orbitals </ dc:subject >
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< dc:subject > Aromaticitat (Química) </ dc:subject >
< dc:subject > Aromaticity (Chemistry) </ dc:subject >
< dc: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 </ dc:description >
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< dc: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 </ dc:description >
< dc:description > 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) </ dc:description >
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< dc:source > Articles publicats (D-Q) </ dc:source >
< dc:source > 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 </ dc:source >
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< title > Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules </ title >
< creator > Đorđević, Slađana </ creator >
< creator > Solà i Puig, Miquel </ creator >
< creator > Radenković, Slavko </ creator >
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< 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 >
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< dc:creator > Đorđević, Slađana </ dc:creator >
< dc:creator > Solà i Puig, Miquel </ dc:creator >
< dc:creator > Radenković, Slavko </ dc:creator >
< dc:contributor > Agencia Estatal de Investigación </ dc:contributor >
< dc:subject > Orbitals moleculars </ dc:subject >
< dc:subject > Bor </ dc:subject >
< dc:subject > Molecular orbitals </ dc:subject >
< dc:subject > Boron </ dc:subject >
< dc:subject > Aromaticitat (Química) </ dc:subject >
< dc:subject > Aromaticity (Chemistry) </ dc:subject >
< dcterms:abstract > 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 </ dcterms:abstract >
< dcterms:issued > 2022-06-23 </ dcterms:issued >
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< dc:relation > Versió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.2c01197 </ dc:relation >
< dc:relation > © Inorganic Chemistry, 2022, vol. 61, núm. 26, p. 10116-10125 </ dc:relation >
< dc:relation > Articles publicats (D-Q) </ dc:relation >
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< dc: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 </ dc:relation >
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< dc:publisher > American Chemical Society (ACS) </ dc:publisher >
< dc:source > 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 </ dc:source >
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< dc:title > Aromaticity of singlet and triplet boron disk-like clusters: A test for electron counting aromaticity rules </ dc:title >
< dc:creator > Đorđević, Slađana </ dc:creator >
< dc:creator > Solà i Puig, Miquel </ dc:creator >
< dc:creator > Radenković, Slavko </ dc:creator >
< dc:contributor > Agencia Estatal de Investigación </ dc:contributor >
< dc:subject > Orbitals moleculars </ dc:subject >
< dc:subject > Bor </ dc:subject >
< dc:subject > Molecular orbitals </ dc:subject >
< dc:subject > Boron </ dc:subject >
< dc:subject > Aromaticitat (Química) </ dc:subject >
< dc:subject > Aromaticity (Chemistry) </ dc:subject >
< dc: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 </ dc:description >
< dc:date > 2022-07-18T08:43:15Z </ dc:date >
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< field name =" value " > 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 </ field >
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