AI Article Synopsis
- The study investigates the bonding characteristics of pentagonal-pyramidal benzene and hexamethylbenzene dications, which feature a hexacoordinate carbon, using various analytical methods.
- It reveals that electron density transfers from the pentagonal ring to an apical group, leading to a charge accumulation at the base of the complex and creating an extended electron density region between the carbon structures.
- The findings highlight the polarization of electron density towards the apical carbon and the exclusion of density around it, contributing to a better understanding of complex bonding in organic chemistry.
Article Abstract
This work delves into the bonding nature of the pentagonal-pyramidal benzene and hexamethylbenzene dications, CR (R = H and CH), which contain a hexacoordinate carbon. The study employs a range of methodologies to analyze a series of scalar fields, including electron density, electron localization function, local momentum representation, and the evaluation of the Coulomb hole through information theory-derived functions. The findings unveil that electron density undergoes transfer from the pentagonal ring to the apical group. As a result, the base of the complex accumulates the positive charge. Moreover, an extended electron density domain emerges between the carbon pentagon and the apical carbon atom. This phenomenon is related to the molecular orbitals with a dipolar character aligned with the principal axis of the molecule. The results also indicate an electron density polarization towards the apical carbon, coupled with an exclusion of electron density surrounding both the apical carbon and the lower portion of the pentagonal ring. These provide valuable insights into the complex bonding nature of hexacoordinate carbon and its implications for organic chemistry.
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| http://dx.doi.org/10.1039/d3cp04247b | DOI Listing |
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