The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated |
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Authors: | Briggs Caroline R S Allen Mark J O'Hagan David Tozer David J Slawin Alexandra M Z Goeta Andrés E Howard Judith A K |
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Institution: | School of Chemistry and Centre for Biomolecular Sciences, University of St. Andrews, North Haugh, St Andrews, UK KY16 9ST. |
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Abstract: | The energies of the gauche and anti conformers of 2-fluoroethylamine, 2-fluoroethanol and their protonated analogues are calculated using density functional theory. Unlike the non protonated systems, the protonated systems show a strong gauche effect where the C-F and the C-(+)NH(3) or C-F and C-(+)OH(2) bonds are gauche rather than anti to each other. Single crystal X-ray diffraction studies of 2-fluoroethylammonium compounds identify the same conformational preference. |
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