Predicting kinetically unstable C-C bonds from the ground-state properties of a molecule.
Determining the weakest link: A simple analysis pinpoints kinetically unstable carbon-carbon bonds. No prior knowledge of reaction pathways is necessary and the approach is particularly helpful for the prediction of novel molecules. krel =relaxed force constant, req =bond length.
Institut für Organische Chemie, Technische Universität Braunschweig, Hagenring 30, 38106 Braunschweig (Germany). g.markopoulos@tu-bs.de.
Georgios
G
Markopoulos
Jörg
J
Grunenberg
compliance constants; density functional calculations; metastable molecules; potential energy surface; reactivity