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Citation: CHEN Tian-Yang, FAN Ru-Ben, CHEN Xiang-Yu, CUI Zhi-Hao. d Orbitals in Hypervalent Molecules[J]. University Chemistry, ;2016, 31(2): 38-45. doi: 10.3866/PKU.DXHX20160238 shu

d Orbitals in Hypervalent Molecules

1.
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Corresponding author: CUI Zhi-Hao,

Based on the Gaussian DFT calculations and analysis on hypervalent molecules, we concluded that the theory that outer valence d orbitals undergo hybridization and get involved in the formation of the d-p π bond is not reasonable.We proposed an explanation that can interpret experimental facts.Additionally, we described the relationship between the d orbital and the d function, which are not equal in computational chemistry.
- Hypervalent molecules,
- d orbital,
- Hybrid orbital theory,
- d-p π bond,
- Polarization basis sets
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