Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis

The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2)...

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Vydáno v:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Ročník 116; číslo 46; s. 11319
Hlavní autoři: Heydová, Radka, Gindensperger, Etienne, Romano, Roberta, Sýkora, Jan, Vlček, Jr, Antonín, Záliš, Stanislav, Daniel, Chantal
Médium: Journal Article
Jazyk:angličtina
Vydáno: United States 26.11.2012
Témata:
2,2'-Dipyridyl - analogs & derivatives
2,2'-Dipyridyl - chemistry
Carbon Monoxide - chemistry
Molecular Structure
Organometallic Compounds - chemistry
Photochemical Processes
Quantum Theory
Rhenium - chemistry
Spectrophotometry, Ultraviolet
Time Factors
ISSN:1520-5215, 1520-5215
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Abstract The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured for the whole series of complexes. Spin-orbit excited-state calculations interpret their electronic absorption spectra as arising from a bunch of spin mixed states with a singlet component of only 50-90% (depending on the halide), and attribute the phosphorescence decay to thermal population of spin-mixed states with a substantial singlet character.
AbstractList The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured for the whole series of complexes. Spin-orbit excited-state calculations interpret their electronic absorption spectra as arising from a bunch of spin mixed states with a singlet component of only 50-90% (depending on the halide), and attribute the phosphorescence decay to thermal population of spin-mixed states with a substantial singlet character.
The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured for the whole series of complexes. Spin-orbit excited-state calculations interpret their electronic absorption spectra as arising from a bunch of spin mixed states with a singlet component of only 50-90% (depending on the halide), and attribute the phosphorescence decay to thermal population of spin-mixed states with a substantial singlet character.The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured for the whole series of complexes. Spin-orbit excited-state calculations interpret their electronic absorption spectra as arising from a bunch of spin mixed states with a singlet component of only 50-90% (depending on the halide), and attribute the phosphorescence decay to thermal population of spin-mixed states with a substantial singlet character.
Author Záliš, Stanislav
Gindensperger, Etienne
Vlček, Jr, Antonín
Daniel, Chantal
Romano, Roberta
Sýkora, Jan
Heydová, Radka
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  organization: J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, CZ-182 23 Prague, Czech Republic
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  givenname: Etienne
  surname: Gindensperger
  fullname: Gindensperger, Etienne
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  givenname: Roberta
  surname: Romano
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  givenname: Jan
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  fullname: Záliš, Stanislav
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/22817529$$D View this record in MEDLINE/PubMed
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Snippet The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit...
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SubjectTerms 2,2'-Dipyridyl - analogs & derivatives
2,2'-Dipyridyl - chemistry
Carbon Monoxide - chemistry
Molecular Structure
Organometallic Compounds - chemistry
Photochemical Processes
Quantum Theory
Rhenium - chemistry
Spectrophotometry, Ultraviolet
Time Factors
Title Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis
URI https://www.ncbi.nlm.nih.gov/pubmed/22817529
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