Density functional theory on the pentaatomic planar tetracoordinate carbon molecules CGa3Ge and [CGa3Ge]− View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2014-05

AUTHORS

S. T. Min, K. Zhou, G. L. Xue

ABSTRACT

The pentaatomic molecules CGa3Ge and [CGa3Ge]− were studied via density functional theory (DFT). Six planar geometry isomeric structures were gained, and the global minima structures 1 contain planar tetracoordinate carbons. To gain a better understanding about which electronic factors contribute to the stabilization of planar tetracoordinate carbon structures, natural bond orbital (NBO) analysis were calculated. The results show that structures 1 are σ and π aromaticity. This analysis suggests that the presence of 18 valence electrons is crucial for planar geometries to be stable and preferred over tetrahedral structures. More... »

PAGES

823-826

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0036024414050185

DOI

http://dx.doi.org/10.1134/s0036024414050185

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1013702777


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