Unexpected dimerization of 1,3‐dimethyl‐5‐methylenebarbituric acid revealed by a combined experimental and computational study |
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| Authors: | Bernd Doser Kamal Sweidan Norbert Kuhn Christian Ochsenfeld |
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| Affiliation: | 1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich, Munich, Germany;2. Chemistry Department, Faculty of Science, The University of Jordan, Amman, Jordan;3. Institute of Inorganic Chemistry, University of Tübingen, Tübingen, Germany |
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| Abstract: | A comparison of experimental and calculated 13C‐nuclear magnetic resonance chemical shifts reveals the molecular structure of a dimer that was obtained by an unexpected dimerization of 1,3‐dimethyl‐5‐methylenebarbituric acid. Furthermore, the puckering angle of the cyclobutane unit linking the six‐membered rings is discussed in detail. The influence of substituents on 1,3‐position of the cyclobutane ring on the puckering angle is demonstrated based on 1,1,3,3‐tetramethylcyclobutane. Copyright © 2015 John Wiley & Sons, Ltd. |
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| Keywords: | ab initio barbituric acid cyclobutane NMR puckering angle |
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