| Literature DB >> 23946235 |
Georgios Markopoulos1, Jörg Grunenberg.
Abstract
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.Entities:
Keywords: compliance constants; density functional calculations; metastable molecules; potential energy surface; reactivity
Year: 2013 PMID： 23946235 DOI： 10.1002/anie.201303821
Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN： 1433-7851 Impact factor: 15.336