Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/93021
Title: A theoretical study on the isomerization of cyclopropane to propene with ab initio and DFT methods
Authors: Fan, K.-N.
Li, Z.-H.
Wang, W.-N.
Huang, H.-H. 
Huang, W. 
Issue Date: 3-Oct-1997
Source: Fan, K.-N.,Li, Z.-H.,Wang, W.-N.,Huang, H.-H.,Huang, W. (1997-10-03). A theoretical study on the isomerization of cyclopropane to propene with ab initio and DFT methods. Chemical Physics Letters 277 (1-3) : 257-263. ScholarBank@NUS Repository.
Abstract: 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. © 1997 Elsevier Science B.V.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/93021
ISSN: 00092614
Appears in Collections:Staff Publications

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