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- W3203461772 endingPage "1112" @default.
- W3203461772 startingPage "1101" @default.
- W3203461772 abstract "The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) and local (σ) aromatics according to the adaptive natural density partitioning (AdNDP) method, which is an orbital localization method. This work evaluates these species’ aromaticity, focusing on confirming and quantifying their global and local aromatic character. For this purpose, we use an orbital localization method based on the partitioning of the molecular space according to the topology of the electronic localization function (LOC-ELF). In addition, the magnetically induced current density is analyzed. The LOC-ELF-based analysis coincides with the AdNDP study (double aromaticity, global, and local). Moreover, the current density analysis detects global and local ring currents. The strength of the global and local current circuit is significant, involving 4n + 2 π- and σ-electrons, respectively. The latter implicates the Si-ptC-Si fragment, which would be related to the 3c-2e σ-bond detected by the orbital localization methods in this fragment." @default.
- W3203461772 created "2021-10-11" @default.
- W3203461772 creator A5008352341 @default.
- W3203461772 creator A5016604119 @default.
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- W3203461772 creator A5046373463 @default.
- W3203461772 creator A5052735079 @default.
- W3203461772 creator A5067202017 @default.
- W3203461772 creator A5071501567 @default.
- W3203461772 creator A5079026765 @default.
- W3203461772 creator A5090075768 @default.
- W3203461772 date "2021-09-25" @default.
- W3203461772 modified "2023-10-18" @default.
- W3203461772 title "Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon" @default.
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