Theoretical evidence for C-F bond activation by a fluoro-calix[4]pyrrole-tert-amine macrocycle |
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Authors: | Haeffner Fredrik Marquez Manuel Gonzalez Carlos |
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Institution: | Computational Chemistry Group and Center for Theoretical and Computational Nanosciences, NIST, Gaithersburg, Maryland 20899, USA. |
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Abstract: | Density functional theory as well as highly correlated ab initio molecular orbital theory was used to explore the possibility of activating C-F bonds in fluoroalkanes by organic macrocycles. The results indicate that the reaction between fluoro-calix 4]pyrrole-tert-amine and CH3F via a Menshutkin displacement mechanism is highly favorable and competitive from a thermochemical point of view with the very efficient C-Cl activation by a simple macrocyclic amine recently reported in the literature (Stanger, L. J.; Noll, B. C.; Gonzalez, C.; Marquez, M.; Smith, B. D. J. Am. Chem. Soc. 2005, 127, 4184). |
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