Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study
✍ Scribed by Kun Yang; Xiao-Fang Chen; Jian-Yong Liu; Wei-Peng Lai; Bo-Zhou Wang
- Publisher
- Springer-Verlag
- Year
- 2010
- Tongue
- English
- Weight
- 686 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1610-2940
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The nucleophilic addition of the malononitrile anion MN to formaldehyde was studied theoretically by the AM1 semiempirical MO method. The addition is found to be endothermic with a late productlike transition state on the reaction coordinate. Additions of MN y to a series of carbonyl compounds were
## Abstract The mechanism of reaction between 3‐hydroxy‐3‐methyl‐2‐butanone and malononitrile for the synthesis of 2‐dicyanomethylene‐4,5,5‐trimethyl‐2,5‐dihydrofuran‐3‐carbonitrile catalyzed by magnesium ethoxide was investigated by density functional theory (DFT). The geometries and the frequenci