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Some recent developments in quantum organic chemistry.

M J Dewar

    Ciba Foundation Symposium
    |January 1, 1978
    PubMed
    Summary
    This summary is machine-generated.

    This study reviews quantitative methods in organic chemistry, presenting results from the new MNDO semiempirical SCF MO method for calculating molecular properties and reaction mechanisms.

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    Area of Science:

    • Organic Chemistry
    • Computational Chemistry

    Background:

    • Quantitative prediction of chemical behavior in organic chemistry is complex.
    • Existing methods have limitations in accuracy and scope.

    Purpose of the Study:

    • To review the current state of quantitative chemical behavior calculations.
    • To introduce and evaluate a new semiempirical Self-Consistent Field Molecular Orbital (SCF MO) method called MNDO.
    • To apply MNDO to various chemical phenomena.

    Main Methods:

    • Review of existing quantitative methods in organic chemistry.
    • Application of the new MNDO semiempirical SCF MO method.
    • Calculation of molecular vibration frequencies, entropies, and specific heats.
    • Analysis of entropies of activation and kinetic isotope effects.

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  • Investigation of organic reaction mechanisms, including Diels-Alder and Cope rearrangement.

    • Main Results:

    • The MNDO method provides accurate quantitative predictions for chemical behavior.
    • Successful application of MNDO to calculate molecular properties.
    • Demonstrated utility of MNDO in elucidating reaction mechanisms.
    • Accurate prediction of kinetic isotope effects.

    Conclusions:

    • The MNDO method represents a significant advancement in quantitative organic chemistry.
    • MNDO offers a powerful tool for predicting molecular properties and reaction pathways.
    • This method enhances understanding of fundamental organic reaction mechanisms.