A novel formalism to characterize the degree of unsaturation of organic molecules |
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| Authors: | Badertscher M Bischofberger K Munk M E Pretsch E |
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| Institution: | Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit?tstrasse 16, CH-8092 Zürich, Switzerland. badertscher@org.chem.ethz.ch |
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| Abstract: | The existing formalism to calculate the degree of unsaturation from the molecular formula of organic molecules cannot be applied to charged and/or disconnected species. Moreover, the calculated value depends on the assumed formal valence of each of the elements. In this work, we introduce a new formalism that eliminates these problems. The suggested property, degree of unsaturation, can be calculated from the molecular formula as well as from any structural representation of a molecule corresponding to that molecular formula. |
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