Molecules of Theoretical Interest

Part of the Reactivity and Structure Concepts in Organic Chemistry book series (REACTIVITY, volume 26)


The effects of electron-donating substituents on the bond alternations in pentalene have been evaluated by using the Pariser-Parr-Pople-type SCF MO CI method in conjunction with a variable bond-length technique [257]. A valence bond treatment of aromaticity, first introduced by Mulder and Oosterhoff, has now been applied to pentalene [258]. MNDO, UMDDO, and MNDO/CI calculations have also been reported for pentalene [259].


Maleic Anhydride Theoretical Interest Dimethyl Acetylenedicarboxylate Bond Alternation Versus Molecule 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  1. 1.Evans Chemical LaboratoriesThe Ohio State UniversityColumbusUSA

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