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  • 1
    Electronic Resource
    Electronic Resource
    Mechanism of cheletropic reactions of 1,3-dienes with sulfur dioxide (1996)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 9 (1996), S. 17-20 
    Details
    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: In a recent paper [N.S. Isaacs and A. Laila, J. Phys. Org. Chem. 7, 178 (1994)2] the volume profile for the cheletropic addition of sulphur dioxide to a 1,3-diene (2,3-dimethylbuta-1,3-diene) indicated that a two-step mechanism for this reaction, with a (4 + 2) cycloaddition at the S(DOUBLE BOND)O bond as the slow step followed by a rapid rearrangement of the resultant sulpheno-lactone, cannot be ruled out. However, ab initio calculations, at the MP2(FC)/6-31G*//RHF/6-31G* level, show that such a mechanism can be conclusively discarded.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study of ester enolate-imine condensation route to β-lactams (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1826-1833 
    Details
    ISSN: 0192-8651
    Keywords: quantum-chemical computations ; β-lactams ; ester enolate-imine condensation ; solvent effect ; stepwise process ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: 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
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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