DFT investigation of metal complexes containing a nitrosyl ligand. 2. Excited states

Authors
Boulet, P Buchs, M Chermette, H Daul, C Furet, E Gilardoni, F Rogemond, F Schlapfer, CW Weber, J
Citation
P. Boulet et al., DFT investigation of metal complexes containing a nitrosyl ligand. 2. Excited states, J PHYS CH A, 105(39), 2001, pp. 8999-9003
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
39
Year of publication
2001
Pages
8999 - 9003
Database
ISI
SICI code
1089-5639(20011004)105:39<8999:DIOMCC>2.0.ZU;2-M
Abstract
The photochemical reactions of the nitroprusside and the CpNiNO complexes a re explained on the basis of Delta SCF and time-dependent density functiona l theory (TD-DFT) calculations. Both similarities and differences in the ph otochemical processes are highlighted.