ISSN:
1432-2234
Keywords:
Population analysis of alkynoyl cations
;
Alkynoyl cations
;
Alkynoyl fluorides
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract We have performedab initio calculations to determine the structure and charge distribution of some alkynoyl cations and their parent alkynoyl fluorides. We have used Mulliken population analysis and a new technique developed by Yáñez, Stewart and Pople. Our results indicate that the mesomeric form O+≡Cα−Cβ≡Cγ−R is one of the most important contributors to the structure of these cations, in agreement with experimental conclusions. We have also found that the participation of mesomeric form O=Cα=Cβ=C+ γ-R is not negligible and increases with γ-substitution. In the 3-phenylpropynoyl cation substantial delocalization of charge into the phenyl group occurs. Calculations from YSP population analysis are in good agreement with experimental evidence.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00555693
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