Structure and charge distribution of some alkynoyl cations |
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Authors: | Otilia Mó Manuel Yáñez |
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Institution: | (1) Departmento de Quimica Ffsica y Química Cuántica, Centro Coordinado CSIC-UAM, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, Cantoblanco, Madrid-34, Spain |
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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+ C –C![beta](/content/g161454276801873/xxlarge946.gif) C –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=C =C =C+
-R is not negligible and increases with -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. |
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Keywords: | Population analysis of alkynoyl cations Alkynoyl cations Alkynoyl fluorides |
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