Search

Your search keyword '"Stufkens, Derk J."' showing total 4 results
Start Over Author "Stufkens, Derk J." Topic excited state chemistry -- research
4 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. UV-visible absorption spectra of [Ru(E)(E')(CO)(sub 2)(iPr-DAB)] (E=E'=SnPh3 or Cl; E = SnPh3 or Cl, E'= CH3; iPr-DAB=N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): combination of CASSCF/CASPT2 and TD-DFT calculations

Author

Turki, Mohamed, Daniel, Chantal, Zalis, Stanislav, Vlcek, Antonin Jr., Slageren, Joris van, and Stufkens, Derk J.

Subjects
Excited state chemistry -- Research, Ruthenium -- Chemical properties, Isopropanol -- Chemical properties, Chemistry
Abstract

The UV-visible absorption spectra of [Ru(E)(E')(CO)(sub 2)(iPr-DAB)] (E=E'=SnPh3 or Cl; E = SnPh3 or Cl, E'=CH3; iPr-DAB=N,N'-di-isopropyl-1,4-diaza-1,3-butadiene) are determined using the combination of CASSCF/CASPT2 and TD-DFT calculations on model complexes. The results indicate the difficulty for the DFT approach in describing excited states in systems containing bonding between a halide and a low-valent metal atom.

Published
2001

3. Density functional study of ground and excited states of Mn(sub2)(CO)(sub 10)

Author

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

Subjects
Manganese -- Research, Excited state chemistry -- Research, Chemistry
Abstract

Density functional analysis of the photoactive excited states of Mn(sub 2)(CO)(sub 10) to investigate the excitation energies and the nature of excited state show that (sigma to sigma*)B(sub 2) and (d-pi to sigma*) E(sub 1) are responsible for the low-energy excitation bands I and II observed at 337-355 nanometer. The LF excitation for Mn-CO(sub ax) dissociative excited state and Mn-CO(sub eq) dissociative excited state are confirmed.

Published
1995

4. 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

Catalog

Books, media, physical & digital resources
See catalog results