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Electronic structure and excited state properties of iron carbene photosensitizers - A combined X-ray absorption and quantum chemical investigation

Ericson, Fredric LU ; Honarfar, Alireza LU ; Prakash, Om LU ; Tatsuno, Hideyuki LU ; Fredin, Lisa A. LU ; Handrup, Karsten LU ; Chabera, Pavel LU ; Gordivska, Olga LU ; Kjær, Kasper S. LU and Liu, Yizhu LU , et al. (2017) In Chemical Physics Letters
Abstract

The electronic structure and excited state properties of a series of iron carbene photosensitizers are elucidated through a combination of X-ray absorption measurements and density functional theory calculations. The X-ray absorption spectra are discussed with regard to the unusual bonding environment in these carbene complexes, highlighting the difference between ferrous and ferric carbene complexes. The valence electronic structure of the core excited FeIII-3d5 complex is predicted by calculating the properties of a CoIII-3d6 carbene complex using the Z+1 approximation. Insight is gained into the potential of sigma-donating ligands as strategy to tune properties for light harvesting applications.

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Contribution to journal
publication status
epub
subject
keywords
Iron carbene, Light sensitizer, XANES, Z+1 approximation
in
Chemical Physics Letters
publisher
Elsevier
external identifiers
  • scopus:85018295086
  • wos:000405802200090
ISSN
0009-2614
DOI
10.1016/j.cplett.2017.03.085
language
English
LU publication?
yes
id
86e0f98c-16d4-4a80-a79d-ce83dfdaf897
date added to LUP
2017-05-22 11:05:22
date last changed
2017-09-18 11:36:35
@article{86e0f98c-16d4-4a80-a79d-ce83dfdaf897,
  abstract     = {<p>The electronic structure and excited state properties of a series of iron carbene photosensitizers are elucidated through a combination of X-ray absorption measurements and density functional theory calculations. The X-ray absorption spectra are discussed with regard to the unusual bonding environment in these carbene complexes, highlighting the difference between ferrous and ferric carbene complexes. The valence electronic structure of the core excited FeIII-3d5 complex is predicted by calculating the properties of a CoIII-3d6 carbene complex using the Z+1 approximation. Insight is gained into the potential of sigma-donating ligands as strategy to tune properties for light harvesting applications.</p>},
  author       = {Ericson, Fredric and Honarfar, Alireza and Prakash, Om and Tatsuno, Hideyuki and Fredin, Lisa A. and Handrup, Karsten and Chabera, Pavel and Gordivska, Olga and Kjær, Kasper S. and Liu, Yizhu and Schnadt, Joachim and Wärnmark, Kenneth and Sundström, Villy and Persson, Petter and Uhlig, Jens},
  issn         = {0009-2614},
  keyword      = {Iron carbene,Light sensitizer,XANES,Z+1 approximation},
  language     = {eng},
  month        = {04},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Electronic structure and excited state properties of iron carbene photosensitizers - A combined X-ray absorption and quantum chemical investigation},
  url          = {http://dx.doi.org/10.1016/j.cplett.2017.03.085},
  year         = {2017},
}