Theoretical studies on the penta-atomic planar coordinate carbon molecules [CGa3Sn] and [CGa3Sn

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The pentaatomic [CGa3Sn] and [CGa3Sn]− species were studied via density functional theory (DFT). Six planar geometry isomeric structures were gained, and one of them exists tetracoordinate planar carbon atom, respectively. To gain a better understanding about which electronic factors contribute to the stabilization of tetracoordinate planar carbon structures, natural bond orbital (NBO) analysis and the nucleus independent chemical shifts (NICS) were calculated. This analysis suggests that the presence of 18 valence electrons is crucial for planar geometries to be stable and preferred over tetrahedral structures.