Projects per year
We present the results of a detailed theoretical study of the linkage isomerisation in [Ni(Et4dien)(η2-O,ON)(η1-NO2)] (Et4dien = N,N,N′,N′-tetraethyldiethylenetriamine). We probe the structure and bonding of the three experimentally-identified isomers in this system through electronic-structure calculations, and we establish possible transition pathways between them using transition-state modelling and periodic solid-state molecular-dynamics simulations. We also explore the photochemical isomerisation reaction using time-dependent density-functional theory. These results provide a thorough account of the linkage isomerisation in this compound, and add insight to ongoing experimental work on this and related systems.
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
1/11/12 → 30/04/18
Project: Research council