Predicting Kinetically Unstable C~C Bonds from the Ground-State Properties of a Molecule

摘要

Three prominent scientists have recently called for more realism in the computational prediction of novel molecules. A testimony to the reliability of modern computational chemistry methods, their appeal refers to a common problem in the field: Localizing a minimum on a potential energy surface (PES) is a routine task, but does not provide any information about the kinetic stability of the corresponding structure. In order to make predictions about kinetic stability, the transition states of reactive modes have to be localized. Optimization methods towards this aim usually require the geometries of the reactant and product molecule or a reasonable guess for the transition state (TS) geometry.