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Theoretical study of aminoalkylation in the Mannich reaction of furan with methyleneimminium salt |
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| Authors: | Uko Maran Alan R Katritzky Mati Karelson |
| Abstract: | The potential energy surface for the reaction of furan and methyleneimminium cation with formation of a Mannich base has been studied using AM1 and PM3 semiempirical calculations. Nonspecific solvent effects were taken account of in the framework of the multicavity self-consistent reaction field approach. Characteristics of the reaction path elucidated for various media are discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 359–366, 1998 |
| Keywords: | semiempirical calculations solvent effects Mannich reaction reaction mechanism |