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Light-harvesting and electronic contacting capabilities of Ru(II) Ipa rod and star complexes-first principles predictions

Persson, Petter LU ; Galynska, Marta LU and Galoppini, Elena (2012) In RSC Advances 2(20). p.7868-7874
Abstract
Homoleptic ([Ru(L)(3)](2+)) and heteroleptic (Ru(NCS)(2)(bpy)(L)) complexes carrying rigid anchor-cum-spacer ligands (L), comprised of ethynylene-phenylene spacer groups and a designated anchor group, including the isophthalic group (Ipa), have been studied computationally using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The results of the calculations are related to recently measured photophysical properties of selected complexes, and provide theoretical insight into the capabilities of the complexes to mediate interfacial electronic interactions. Opportunities to use the rigid spacer motifs to differentiate structural control and interfacial electronic interactions in heterogeneous... (More)
Homoleptic ([Ru(L)(3)](2+)) and heteroleptic (Ru(NCS)(2)(bpy)(L)) complexes carrying rigid anchor-cum-spacer ligands (L), comprised of ethynylene-phenylene spacer groups and a designated anchor group, including the isophthalic group (Ipa), have been studied computationally using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The results of the calculations are related to recently measured photophysical properties of selected complexes, and provide theoretical insight into the capabilities of the complexes to mediate interfacial electronic interactions. Opportunities to use the rigid spacer motifs to differentiate structural control and interfacial electronic interactions in heterogeneous systems are discussed, including predictions of promising strategies to enhance long-range interfacial electronic contacting capabilities using star complexes with new anchor group motifs. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
RSC Advances
volume
2
issue
20
pages
7868 - 7874
publisher
Royal Society of Chemistry
external identifiers
  • wos:000307584300035
  • scopus:84865232827
ISSN
2046-2069
DOI
10.1039/c2ra21240d
language
English
LU publication?
yes
id
470520b4-f7fe-4f57-a362-73206ffc4a21 (old id 3069333)
date added to LUP
2012-09-27 10:49:28
date last changed
2017-09-03 04:20:45
@article{470520b4-f7fe-4f57-a362-73206ffc4a21,
  abstract     = {Homoleptic ([Ru(L)(3)](2+)) and heteroleptic (Ru(NCS)(2)(bpy)(L)) complexes carrying rigid anchor-cum-spacer ligands (L), comprised of ethynylene-phenylene spacer groups and a designated anchor group, including the isophthalic group (Ipa), have been studied computationally using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The results of the calculations are related to recently measured photophysical properties of selected complexes, and provide theoretical insight into the capabilities of the complexes to mediate interfacial electronic interactions. Opportunities to use the rigid spacer motifs to differentiate structural control and interfacial electronic interactions in heterogeneous systems are discussed, including predictions of promising strategies to enhance long-range interfacial electronic contacting capabilities using star complexes with new anchor group motifs.},
  author       = {Persson, Petter and Galynska, Marta and Galoppini, Elena},
  issn         = {2046-2069},
  language     = {eng},
  number       = {20},
  pages        = {7868--7874},
  publisher    = {Royal Society of Chemistry},
  series       = {RSC Advances},
  title        = {Light-harvesting and electronic contacting capabilities of Ru(II) Ipa rod and star complexes-first principles predictions},
  url          = {http://dx.doi.org/10.1039/c2ra21240d},
  volume       = {2},
  year         = {2012},
}