Abstract

General conclusions on geometric and QTAIM-based differences and similarities between XH⋯Y intramolecular charge-inverted hydrogen bonds (IMCIHBs), M1⋯(HX) agostic bonds and M2⋯(η2-XH) σ interactions (X=Si, Ge; Y=Al, Ga; M1=Ti, Co; M2=Mn, Fe, Cr) are formulated. In particular we show that IMCIHBs feature significantly smaller covalent character as indicated, for example, by lower values of the electron density computed at BCPH⋯Y and lower values of δ(H,M). Some topological differences between IMCIHBs and the other interactions are found. Among others, it is shown that in agostic bonds and σ interactions nuclear attractors of H and M are more located in the H⋯M space and that bond paths tracing the XH bond are in many instances significantly curved toward RCP, whereas, on the contrary, the corresponding bond paths tracing XH in systems featuring IMCIHB are straight. Also the influence of the Si→Ge replacement was carefully studied, increasing the current state of knowledge on the chemistry of germanium.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call