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Bond descriptors based on kinetic energy densities reveal regions of slow electrons - Another look at aromaticity

机译:基于动能密度的键描述子揭示了慢电子区域-芳香性的另一种观察

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摘要

An analysis of the kinetic energy density within a molecule identifies patterns within its electronic structure that are intuitively linked to familiar concepts of chemical bonding. Proposed are bond descriptors based on local kinetic energies in an extended mapping onto a finite range of values, so called RoSE-indicators. The usefulness and performance of RoSE-indicators is judged in applications on aromaticity. Results are presented for benzene, cyclobutadiene, borazine and the cyclic hydrogen fluoride trimer as examples for agreed-upon aromaticity and antiaromaticity, as well as for questionable aromaticity. All-metal aromaticity is discussed based on results obtained for tetra aluminum dianion.
机译:分子内动能密度的分析确定了其电子结构内的模式,这些模式直观地与熟悉的化学键合概念相关联。提出了基于局部动能的键描述符,该键描述符在扩展映射到值的有限范围内,即所谓的RoSE指标。 RoSE指标的有用性和性能在芳香性应用中得到了判断。给出了苯,环丁二烯,硼嗪和环状氟化氢三聚体的结果,作为商定的芳香性和抗芳香性以及可疑芳香性的例子。基于四铝二价阴离子获得的结果,讨论了全金属的芳香性。

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