Citation: WU Lin-Feng, LI Fei-Fei, ZHANG Cong-Jie. Structure and Stability of Compounds with Planar Pentacoordinate Carbons and Planar Tetracoordinate Carbons[J]. Acta Physico-Chimica Sinica, ;2012, 28(05): 1113-1119. doi: 10.3866/PKU.WHXB201203071 shu

Structure and Stability of Compounds with Planar Pentacoordinate Carbons and Planar Tetracoordinate Carbons

1.
Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shannxi Normal University, Xi'an 710062, P. R. China

Received Date: 21 December 2011
Available Online: 7 March 2012
Fund Project: 2010 年度中央高校基本科研业务费专项资金(GK201002013) (GK201002013)厦门大学固体表面物理化学国家重点实验室开放课题(2010)资助 (2010)

We have investigated the structures, gaps, IR spectra, electronic spectra, Wiberg bond indices (WBIs), and aromaticity of CB₅C₂H₂(C₃B₂)_nC₂H₂CB₅ (n=1-5) with planar pentacoordinate carbons (ppC) and planar tetracoordinate carbons (ptC) at the B3LYP/6-311 + G^** level. Calculations indicate that the five compounds with the lowest energies are located at the minima of the potential energy surfaces. The energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) vary between 0.5 and 1.2 eV; the first electronic transition wavelengths are between 1780 and 2910 nm and depend non-monotonically on the size of the compounds. WBIs of the five compounds show that they contain both ppC and ptC. The nucleus-independent chemical shift (NICS(0)) values of the centers of the three-membered rings of the CB₅ sections on the right side of these compounds, as well as the C₃B₂ sections, are negative, while the NICS(0) values of only two centers of the three-membered rings of the CB₅ sections on the left side are negative. In addition, since the NICS(0) of the centers of the three-membered rings are consistent with those of NICS(1), then local delocalization of the π electrons must play an important role in stabilizing these compounds.
- Density functional theory,
- Planar pentacoordinate carbon atom,
- Planar tetracoordinate carbon atom,
- Aromaticity
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