title: A novel formalism to characterize the degree of unsaturation of organic molecules.
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.
authors.affiliation: Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universitätstrasse 16, CH-8092 Zürich, Switzerland. badertscher@org.chem.ethz.ch
authors.forename: M
authors.initials: M
authors.lastname: Badertscher
authors.forename: K
authors.initials: K
authors.lastname: Bischofberger
authors.forename: M E
authors.initials: ME
authors.lastname: Munk
authors.forename: E
authors.initials: E
authors.lastname: Pretsch
mesh_terms: 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
chemical_list: D001896:Boron Compounds; D006838:Hydrocarbons; D009942:Organometallic Compounds