DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 1. Ground State and Metastable States
The Journal of Physical Chemistry A2001Vol. 105(39), pp. 8991–8998
Citations Over TimeTop 10% of 2001 papers
Pascal Boulet, M. Buchs, H. Chermette, Claude Daul, François Gilardoni, F. Rogemond, C. W. Schläpfer, Jacques Weber
Abstract
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).
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