Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations

Abstract

Transition metal complexes forming agostic interactions have been extensively surveyed. However, the dynamic behaviour of these interactions is less documented though it could be crucial in chemical processes. For this purpose, ab initio molecular dynamics simulations (AIMD) of some representative T-shaped Pt(II) complexes (quantum mechanics) have been performed in an explicit dichloromethane solvent (molecular mechanics). The dynamics of the agostic interaction in solution strongly depends on the complex, going from stiff to flexible on–off agostic interactions at the time scale of the simulations (about 15 ps). Such behaviour can only be observed by using AIMD methods in solution.