oru.sePublikationer
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Modulation of Iridium(III) phosphorescence via photochromic ligands: a density functional theory study
Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, SE-10691 Stockholm, Sweden; E China Univ Sci & Technol, Shanghai 200237, Peoples R China.
Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, SE-10691 Stockholm, Sweden; E China Univ Sci & Technol, Shanghai 200237, Peoples R China.
Örebro University, School of Science and Technology.
Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, SE-10691 Stockholm, Sweden.
Show others and affiliations
2010 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 12, no 41, p. 13730-13736Article in journal (Refereed) Published
Abstract [en]

The photochromic iridium(iii) complex (Py-BTE)(2)Ir(acac) synthesized by Tan et al. [W. Tan et al., Org. Lett. 2009, 11, 161-164] has shown distinct photo-reactivity and photo-controllable phosphorescence. We here present a density functional theory study on the (Py-BTE)(2)Ir(acac) complex to explore the mechanism at the molecular level and to help further design of photochromic iridium(iii) complexes with the desirable properties. The hybrid functional PBE0, with 25% Hartree-Fock exchange, is found to give an optimal structure compared with X-ray crystallographic data. The absorption bands are well reproduced by using time-dependent density functional theory calculations, lending the possibility to assign the metal-to-ligand and intra-ligand charge transfer transitions. The radiative and nonradiative deactivation rate constants, k(r) and k(nr), are rationalized for both the open-ring and closed-ring forms of the complex. The very large k(nr) and small k(r) make the closed-ring form of the complex non-emissive. The triplet reactivity of the Py-BTE ligand is also studied by performing density functional theory calculations on the potential energy surfaces of the ground state and the lowest triplet state

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2010. Vol. 12, no 41, p. 13730-13736
National Category
Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-12635DOI: 10.1039/c0cp00564aISI: 000282972400042PubMedID: 20877839Scopus ID: 2-s2.0-77958101710OAI: oai:DiVA.org:oru-12635DiVA: diva2:373780
Available from: 2010-12-01 Created: 2010-12-01 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records BETA

Tu, Yaoquan

Search in DiVA

By author/editor
Tu, Yaoquan
By organisation
School of Science and Technology
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 50 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf