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Aromaticity of Singlet and Triplet Boron Disk-like Clusters: A Test for Electron Counting Aromaticity Rules
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-06-23 , DOI: 10.1021/acs.inorgchem.2c01197 Slađana Đorđević 1 , Miquel Solà 2 , Slavko Radenković 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-06-23 , DOI: 10.1021/acs.inorgchem.2c01197 Slađana Đorđević 1 , Miquel Solà 2 , Slavko Radenković 1
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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 (MO) distribution similar to the one derived from the simple particle-on-a-disk model. In this model, the MOs come in 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 also be 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 MOs grouped by their 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.
中文翻译：
单线态和三线态硼盘状簇的芳香性：电子计数芳香性规则的测试
硼簇是具有独特特征和性质的多面体含硼结构。盘状硼簇是最迷人的硼簇形式之一。这些簇的分子轨道 (MO) 分布类似于从简单的盘上粒子模型得出的分布。在这个模型中，除了m之外，MO 成对出现= 0。单重基态的盘状硼簇在达到闭壳结构时是芳香族的。可以预期，单线态的盘状芳族硼簇在获得或释放两个电子时，也可能在最低的三线态下是芳族的。我们使用磁感应电流密度和键电流强度来分析一系列盘状硼簇的芳香特征。我们的结果表明，除了三重态3 B 19 –之外，如果考虑按对称性分组的不同 MO，盘状硼簇遵循 Hückel 和 Baird 规则。我们还发现，如果盘状硼簇中最低的三重态是芳香族的，那么这个三重态就是该物种的基态。
更新日期：2022-06-23
中文翻译：
单线态和三线态硼盘状簇的芳香性：电子计数芳香性规则的测试
硼簇是具有独特特征和性质的多面体含硼结构。盘状硼簇是最迷人的硼簇形式之一。这些簇的分子轨道 (MO) 分布类似于从简单的盘上粒子模型得出的分布。在这个模型中，除了m之外，MO 成对出现= 0。单重基态的盘状硼簇在达到闭壳结构时是芳香族的。可以预期，单线态的盘状芳族硼簇在获得或释放两个电子时，也可能在最低的三线态下是芳族的。我们使用磁感应电流密度和键电流强度来分析一系列盘状硼簇的芳香特征。我们的结果表明，除了三重态3 B 19 –之外，如果考虑按对称性分组的不同 MO，盘状硼簇遵循 Hückel 和 Baird 规则。我们还发现，如果盘状硼簇中最低的三重态是芳香族的，那么这个三重态就是该物种的基态。
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