大学化学 >> 2016, Vol. 31 >> Issue (2): 38-45.doi: 10.3866/PKU.DXHX20160238

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超价分子中的d轨道

陈天阳,范如本,陈翔宇,崔智昊*()   

  • 发布日期:2016-03-15
  • 通讯作者: 崔智昊 E-mail:zhcui@pku.edu.cn

d Orbitals in Hypervalent Molecules

Tian-Yang CHEN,Ru-Ben FAN,Xiang-Yu CHEN,Zhi-Hao CUI*()   

  • Published:2016-03-15
  • Contact: Zhi-Hao CUI E-mail:zhcui@pku.edu.cn

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摘要：

通过对一些典型超价分子进行计算和分析,得出了超价分子"d轨道参与"(即外层d轨道杂化和d-p π键概念)不尽合理的结论,并提出了能与实验事实相符的解释方法。此外,本文还阐述了计算化学中基组d函数与d轨道的关系:二者并不等价。

关键词: 超价分子, d轨道, 杂化轨道理论, d-p π键, 极化基组

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

MSC2000: 

  • O6