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Theoretical study of ester enolate-imine condensation route to β-lactams (1998)

Del Río, E. ; López, R. ; Menéndez, M. I. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 19 (1998), S. 1826-1833

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Details

ISSN: 0192-8651

Schlagwort(e): quantum-chemical computations ; β-lactams ; ester enolate-imine condensation ; solvent effect ; stepwise process ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: The condensation reaction of the enolate of methyl acetate with formaldimine to afford a β-lactam was studied using the MP2-FC/6-31+G* level of theory taking into account the electrostatic effect of the solvent by means of a self-consistent reaction field continuum model. The reaction is a stepwise process with three main steps: the formation of the C3(SINGLE BOND)C4 bond, the closure of the β-lactam ring, and the elimination of the methoxide ion. The formation of the C3(SINGLE BOND)C4 bond is rate determining and according to our calculations is not a reversible step. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1826-1833, 1998

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

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