Articles written in Journal of Chemical Sciences
Volume 89 Issue 6 December 1980 pp 539-547 Physical and Theoretical
The intermolecular orbital theory of Salem has been used to study the photocycloaddition reactions of coumarin and carbostyril with 1-methoxy ethylene. Theoretical pathways have been drawn for the reactions and the magnitude of the ◊-electron stabilisation energy for the reactions has been calculated. All possible cycloaddition patterns have been examined and the relative importance of various interaction terms is discussed. Results of our calculations suggest that the bonds close in a concerted but asymmetric manner. The calculated regioselectivity correlates well with experimental data.
Volume 91 Issue 2 April 1982 pp 129-135 Physical and Theoretical
The hydroboration reactions of acetaldehyde and acetone have been investigated by the MNDO method. The reactions have been shown to be twostep reactions involving an intermediate adduct. This adduct subsequently undergoes hydrogen rearrangement. The hydroboration reactions of acetaldehyde and acetone have been compared with the corresponding reaction of formaldehyde. The charge transfer effects accompanying these reactions have also been discussed.
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