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Theoretical study of aminoalkylation in the Mannich reaction of furan with methyleneimminium salt
Author(s) -
Maran Uko,
Katritzky Alan R.,
Karelson Mati
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)67:6<359::aid-qua2>3.0.co;2-u
Subject(s) - mannich reaction , furan , chemistry , mannich base , solvent , salt (chemistry) , computational chemistry , potential energy surface , base (topology) , reaction conditions , organic chemistry , molecule , catalysis , mathematical analysis , mathematics
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