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Your search keyword '"Stufkens, Derk J."' showing total 3 results
Start Over Author "Stufkens, Derk J." Topic density functionals -- usage
3 results on '"Stufkens, Derk J."'

1. Reduced and excited states of (bpym)[PtCl (sub)2] (sub)n (bpym= 2,2'-bipyrimidine; n= 1, 2): experiments and DFT calculations

Author

Kaim, Wolfgang, Dogan, Akbey, Wanner, Matthias, Klein, Axel, Tiritiris, Ioannis, Schleid, Thomas, Stufkens, Derk J., Snoeck, Theo L., McInnes, Eric J. L., Zalis, Stanislav, and Fiedler, Jan

Subjects
Chemical research -- Analysis, Excited state chemistry -- Research, Density functionals -- Usage, Chlorine -- Physiological aspects, Platinum -- Physiological aspects, Diffraction -- Physiological aspects, Crystallization -- Physiological aspects, Chemistry
Abstract

Research has been conducted on the (bpym)PtCl (sub)2 complexes where bpym= 2,2'-bipyrimidine. The results of the complexes' crystallization in solvent-free form for X-ray diffraction are presented.

Published
2002

2. Low-valent cobalt complexes with three different pi acceptor ligands: experimental and DFT studies of the reduced and the low-lying excited states of (R-DAB)Co(NO)(CO), R-DAB= substituted 1,4-diaza-1,4-butadiene

Author

Sieger, Monika, Wanner, Matthias, Kaim, Wolfgang, Stufkens, Derk J., Snoeck, Theo L., and Zalis, Stanislav

Subjects
Chemistry, Inorganic -- Research, Inorganic compounds -- Composition, Ligands, Density functionals -- Usage, Excited state chemistry -- Research, Substitution reactions -- Analysis, Butadiene, Coordination compounds -- Composition, Electrochemistry -- Research, Nitrogen oxide, Carbon monoxide, Chemistry
Abstract

Research has been conducted on NO/CO metal complexes. The authors present the electrochemical, IR-spectroelectrochemical and spectroscopic characterization of these complexes, and report the use of density functional theory methodology in investigating low-energy absorption features, especially with respect to NO ligand's role.

Published
2003

3. Metal-to-ligand charge transfer photochemistry: Homolysis of the Mn-C1 bond in the mer-Mn(CI)(CO)(sub3)(alpha-diimine) complex and its absence in the fac-isomer

Author

Rosa, Angela, Ricciardi, Giampaolo, Jan Baerends, Evert, and Stufkens, Derk J.

Subjects
Density functionals -- Usage, Transition metals -- Research, Chemistry
Abstract

A density functional approach has been developed for the ground- and excited-state potential energy curves (PECs) for homolysis of Mn-C1 bond of model compounds fac-Mn(C1)(H-DAB) and mer-Mn(C1)(H-DAB). The calculations were undertaken with the Amsterdam Density Functional (ADF) program system. The photochemical homolytic Mn-C1 bond breaking was observed, and the dissociation mechanism which involves ligand rearrangement during departure of C1 and is analogous to that proposed for the Mn-Coeq bonding breaking in the fac-isomer.

Published
1998

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