Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes

Abstract

The agostic bond plays an important role in chemistry, not only in transition metal chemistry but also in main group chemistry. In some complexes with M⋯H–X (X = C, N) interactions, differentiation among agostic, anagostic, and hydrogen bonds is challenging. Here we propose the use of three-centre electron sharing indices to classify M⋯H–X (X = C, N) interactions.