## Abstract On the basis of calculations using the density functional theory, we show that C~62~, a recently synthesized nonclassical fullerene, will presumably undergo dimerization with various isomers at elevated temperatures. This is shown by calculating the dimerization energy and the activatio
Pyramidalized Olefins: A DFT Study of the Homosesquinorbornene and Sesquibicyclo[2.2.2]octene Nuclei.
β Scribed by Davor Margtic; Richard Vaughan Williams; Ronald N. Warrener
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 72 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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This computational organic chemistry study presents results based on density functional theory at the B3LYP/6-31G(d) and B3LYP/cc-PVTZ//B3LYP/6-31G(d) levels of theory. Other computational procedures (HF and MP2) are presented for model structures. Three main points were investigated: some of the el
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