Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds
Our work on the caculation of the frontier molecular orbitals using ssNMR has been recently published in Accounts of Chemical Research.
This work shows that the combination of solid-state NMR with quantum chemical calculations allows the calculation of the frontier molecular orbitals of organometallic compounds and thus the connection of to reactivity patterns with NMR data. The presence of π-character in the metal–carbon bonds involved in common organometallic reaction rationalizes the parallel reactivity patterns of metal–alkyls toward olefin insertion and σ-bond metathesis and the fact that σ-bond metathesis, olefin insertion, and olefin metathesis are commonly observed with metal atoms in the same ligand field.
Read the full publication on the external pageAccounts of Chemical Research Website.