DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 1. Ground State and Metastable States

Nitrosyl metal complexes, such as the sodium nitroprusside, have attracted chemists' interest for more than 30 years. The existence of long-lived metastable states easily populated by irradiation are the principal reason for this interest. Those long-lived states are interesting either for technical applications or for fundamental research. In this work, we present a comparative density functional theory (DFT) study of the ground state of two different nitrosyl compounds: sodium nitroprusside and cyclopentadienylnitrosylnickel(II).