A novel formalism to characterize the degree of unsaturation of organic molecules.
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.
Badertscher
M
M
Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universitätstrasse 16, CH-8092 Zürich, Switzerland. badertscher@org.chem.ethz.ch
Bischofberger
K
K
Munk
M E
ME
Pretsch
E
E
D000465:Algorithms; D001896:Boron Compounds / Q000737:chemistry; D004563:Electrochemistry; D006838:Hydrocarbons / Q000737:chemistry; D008956:Models, Chemical; D008961:Models, Structural; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
D001896:Boron Compounds; D006838:Hydrocarbons; D009942:Organometallic Compounds