Electron Spin Density Distribution of the Carotenoid Triplet State in the Peridinin-Chlorophyll-Protein Antenna of Dinoflagellates Determined by Pulse ENDOR Spectroscopy and Density Functional Theory

2008 ◽  
pp. 291-294
Author(s):  
Jens Niklas ◽  
Shipra Prakash ◽  
Tim Schulte ◽  
Maurice van Gastel ◽  
Eckhard Hofmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Triplet State ◽  
Density Distribution ◽  
Electron Spin ◽  
Density Functional ◽  
Spin Density Distribution ◽  
Functional Theory ◽  
Electron Spin Density ◽  
Endor Spectroscopy ◽  
Chlorophyll Protein

Theoretical Analysis of the Electron Spin Density Distribution of the Flavin Semiquinone Isoalloxazine Ring within Model Protein Environments

2002 ◽  
Vol 106 (18) ◽  
pp. 4729-4735 ◽  
Author(s):  
José I. García ◽  
Milagros Medina ◽  
Javier Sancho ◽  
Pablo J. Alonso ◽  
Carlos Gómez-Moreno ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Density Distribution ◽  
Spin Density ◽  
Electron Spin ◽  
Spin Density Distribution ◽  
Electron Spin Density ◽  
Model Protein

DFT Calculations on Group 5 Mixed Metal Tetramers: TaxNbyVz (x + y + z = 4)

2004 ◽  
Vol 57 (12) ◽  
pp. 1197 ◽  
Author(s):  
Magdalene A. Addicoat ◽  
Mark A. Buntine ◽  
Gregory F. Metha
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Triplet State ◽  
Density Functional ◽  
Metal Cluster ◽  
Functional Theory ◽  
Mixed Metal ◽  
Mixed Metal Cluster ◽  
Group 5

We report Density Functional Theory (DFT) calculations on mixed-metal tetramers comprised of the Group 5 (Vb) elements V, Nb, and Ta. Our results show that the lowest energy structures for Nb4 and Ta4 are regular tetrahedra with Td symmetry and singlet multiplicity whereas V4 is a triplet state with C2v symmetry. The monosubstituted isomers, A3B, all have C3v symmetry but several higher energy Cs structures have been found that are approximately 100 kJ mol−1 higher in energy. The disubstituted isomers all posses arachno-butterfly structures; the A2B2 types with C2v symmetry and the A2BC types with Cs symmetry. However, the relative openness of the arachno structures is found to be specific to the composition of the mixed-metal cluster.

The triplet state of a platinum acetylide chromophore examined by time-resolved infrared spectroscopy and density functional theory

2004 ◽  
Vol 400 (1-3) ◽  
pp. 239-244 ◽  
Author(s):  
Thomas M. Cooper ◽  
Jean-Philippe Blaudeau ◽  
Benjamin C. Hall ◽  
Joy E. Rogers ◽  
Daniel G. McLean ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Triplet State ◽  
Density Functional ◽  
Functional Theory ◽  
Time Resolved ◽  
Time Resolved Infrared Spectroscopy

Unpaired Electron Spin Density Distribution across Reduced [2Fe-2S] Cluster Ligands by 13Cβ-Cysteine Labeling

2017 ◽  
Vol 57 (2) ◽  
pp. 741-746 ◽  
Author(s):  
Alexander T. Taguchi ◽  
Yoshiharu Miyajima-Nakano ◽  
Risako Fukazawa ◽  
Myat T. Lin ◽  
Amgalanbaatar Baldansuren ◽  
...  
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Electron Spin ◽  
Unpaired Electron ◽  
Spin Density Distribution ◽  
Electron Spin Density ◽  
Cysteine Labeling

BeltlikeC60−Electron Spin Density Distribution in the Organic Ferromagnet TDAE-C60

2002 ◽  
Vol 88 (8) ◽  
Author(s):  
Robert Blinc ◽  
Peter Jeglič ◽  
Tomaž Apih ◽  
Janez Seliger ◽  
Denis Arčon ◽  
...  
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Electron Spin ◽  
Spin Density Distribution ◽  
Electron Spin Density
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