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 Meta stable 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 compa rative density functional theory (DFT) study of the ground state of two dif ferent nitrosyl compounds: sodium nitroprusside and cyclopentadienylnitrosy lnickel(II).