Abstract:

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.

Key words: Hypervalent molecules, d orbital, Hybrid orbital theory, d-p π bond, Polarization basis sets