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

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

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.

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-10, Vol.105 (39), p.8999-9003
Hauptverfasser: Boulet, P, Buchs, M, Chermette, H, Daul, C, Furet, E, Gilardoni, F, Rogemond, F, Schläpfer, C. W, Weber, J
Format: Artikel
Sprache:eng
Schlagworte:
Catalysis
Chemical Sciences
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Zusammenfassung: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp010989r