Continuous chirality analysis of interconversion pathways of the water-trimer enantiomers

Abstract

The dynamic interconversions between the chiral enantiomers of the water trimer are investigated by using the newly developed continuous chirality measure methodology. The chirality value along reaction pathways leading to enantiomerization, automerization and isomerization, is measured quantitatively and analysed. It is found that the interconversions occur along routes which are chiral in all their points. In particular, the favoured flip mechanism is such that the chirality value is kept almost constant throughout the whole enantiomerization pathway. The non-handed structure, namely the chiral structure on that pathway for which the original definition of left-handedness/right-handedness cannot be assigned, is identified and recognized to be in the vicinity of the transition state of the enantiomerization. A consequence of the quantitative structural approach to chirality, is the ability to identify isochiral structures, namely those that have the same degree of chirality.