A theoretical study on the isomerization of cyclopropane to propene with ab initio and DFT methods

Kang Nian Fan, Zhen Hua Li, Wen Ning Wang, Hsing Hua Huang, Wei Huang

科研成果: 期刊稿件文章同行评审

23 引用 (Scopus)

摘要

The isomerization of cyclopropane to propene had been studied by ab initio post-HF and DFT methods. Single-point energy calculations at UMP4, UCCSD(T), UQCISD(T) and UBecke3LYP levels were carried out on the UMP2/6-31G ** fully optimized structures. The reaction heat and activation energies for the whole isomerization reaction and the structural isomerization of the C2-symmetry trimethylene intermediate were evaluated. The correlation methods employed release an accuracy order of UBecke3LYP > UQCISD(T) ≈ (UCCSD(T) ≈ UMP4 > UMP2. UBecke3LYP is found to be the best method to reproduce the experimental results. The spin contamination problem can be solved by using projected MP energies.

源语言英语
页(从-至)257-263
页数7
期刊Chemical Physics Letters
277
1-3
DOI
出版状态已出版 - 3 10月 1997
已对外发布

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