Density functional theory on the pentaatomic planar tetracoordinate carbon molecules CGa3Ge and [CGa3Ge](-)

作者：Min S T^*; Zhou K; Xue G L

来源：Russian Journal of Physical Chemistry, 2014, 88(5): 823-826.

DOI：10.1134/S0036024414050185

• pentaatomic molecules
• density functional theory
• planar tetracoordinate carbon
• sigma and pi aromaticity

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 sigma and pi aromaticity. This analysis suggests that the presence of 18 valence electrons is crucial for planar geometries to be stable and preferred over tetrahedral structures.

• 出版日期2014-5
• 单位西北大学; 陕西理工大学