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DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 2. Excited States

2001; American Chemical Society; Volume: 105; Issue: 39 Linguagem: Inglês

10.1021/jp010989r

1520-5215

Pascal Boulet, M. Buchs, Henry Chermette, Claude Daul, Éric Furet, François Gilardoni, F. Rogemond, C. W. Schläpfer, Jacques Weber,

Spectroscopy and Quantum Chemical Studies

The photochemical reactions of the nitroprusside and the CpNiNO complexes are explained on the basis of ΔSCF and time-dependent density functional theory (TD-DFT) calculations. Both similarities and differences in the photochemical processes are highlighted.