Abstract
The reaction mechanism of pentafulvenone with hydrocyanic acid is studied theoretically at the MP2/6-311 + G**//B3LYP/6-311 + G**level. We found a complex, two intermediates, thirteen transition states and eight products. Our results show that the reaction has two attacking forms, which are HCN attacking C = O double bond and C = C double bond of pentafulvenone. Each kind of attacking form includes two reactive paths. The tautomerizations of the products include two kinds of processes, which are the tautomerizations of the same kind and the different kinds of cyclopentadienyl acetonitrile acids. In the process, the b kind of cyclopentadienyl acetonitrile acids is the most stable products.
| Original language | English |
|---|---|
| Pages (from-to) | 700-703 |
| Number of pages | 4 |
| Journal | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities |
| Volume | 28 |
| Issue number | 4 |
| Publication status | Published - Apr 2007 |
| Externally published | Yes |
Keywords
- Hydrocyanic acid
- Mechanism
- Pentafulvenone
- Tautomerization
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Pan, X. M., Liu, Y., Yuan, H. J., Li, Z. S., Sun, J. C., & Wang, R. S. (2007). Theoretical study on the mechanism of reaction of pentafulvenone with hydrocyanic acid. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 28(4), 700-703.