Abstract
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].
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© 1987 Springer-Verlag Berlin Heidelberg
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Paquette, L.A., Doherty, A.M. (1987). Molecules of Theoretical Interest. In: Polyquinane Chemistry. Reactivity and Structure Concepts in Organic Chemistry, vol 26. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-72598-2_5
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DOI: https://doi.org/10.1007/978-3-642-72598-2_5
Publisher Name: Springer, Berlin, Heidelberg
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