The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds

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Standard

The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds. / Thulstrup, Peter W.; Larsen, Erik.

I: Dalton Transactions (Print Edition), Bind 60, Nr. 14, 2006, s. 1784-1789.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Thulstrup, PW & Larsen, E 2006, 'The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds', Dalton Transactions (Print Edition), bind 60, nr. 14, s. 1784-1789. https://doi.org/10.1039/b513571k

APA

Thulstrup, P. W., & Larsen, E. (2006). The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds. Dalton Transactions (Print Edition), 60(14), 1784-1789. https://doi.org/10.1039/b513571k

Vancouver

Thulstrup PW, Larsen E. The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds. Dalton Transactions (Print Edition). 2006;60(14):1784-1789. https://doi.org/10.1039/b513571k

Author

Thulstrup, Peter W. ; Larsen, Erik. / The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds. I: Dalton Transactions (Print Edition). 2006 ; Bind 60, Nr. 14. s. 1784-1789.

Bibtex

@article{f6122540a1c011ddb6ae000ea68e967b,
title = "The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds",
abstract = "The planar coordination compounds of cobalt(iii) with bis(biuretato) ligands are highly unusual due to their intermediate spin triplet ground state. Density functional theory (DFT) and time-dependent DFT have been applied in a study of the structure and electronic spectroscopy of this type of coordination compounds. The investigations included prediction and spectroscopic measurements of the absorption and circular dichroism (CD), as well as an experimental study of the magnetic CD. The results obtained by TD-DFT were in excellent agreement with the observed spectral features, both regarding the d–d and the charge transfer regions. There was noted a systematic blue-shift of the TD-DFT results compared to experiment, corresponding to an offset of ca. 0.5 µm−1and a scaling factor of 1.25 for the transition energies. The DFT results are rationalized in terms of a qualitative MO analysis.",
author = "Thulstrup, {Peter W.} and Erik Larsen",
year = "2006",
doi = "10.1039/b513571k",
language = "English",
volume = "60",
pages = "1784--1789",
journal = "Acta chemica Scandinavica. Series A: Physical and inorganic chemistry",
issn = "1477-9226",
publisher = "Royal Society of Chemistry",
number = "14",

}

RIS

TY - JOUR

T1 - The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(III) coordination compounds

AU - Thulstrup, Peter W.

AU - Larsen, Erik

PY - 2006

Y1 - 2006

N2 - The planar coordination compounds of cobalt(iii) with bis(biuretato) ligands are highly unusual due to their intermediate spin triplet ground state. Density functional theory (DFT) and time-dependent DFT have been applied in a study of the structure and electronic spectroscopy of this type of coordination compounds. The investigations included prediction and spectroscopic measurements of the absorption and circular dichroism (CD), as well as an experimental study of the magnetic CD. The results obtained by TD-DFT were in excellent agreement with the observed spectral features, both regarding the d–d and the charge transfer regions. There was noted a systematic blue-shift of the TD-DFT results compared to experiment, corresponding to an offset of ca. 0.5 µm−1and a scaling factor of 1.25 for the transition energies. The DFT results are rationalized in terms of a qualitative MO analysis.

AB - The planar coordination compounds of cobalt(iii) with bis(biuretato) ligands are highly unusual due to their intermediate spin triplet ground state. Density functional theory (DFT) and time-dependent DFT have been applied in a study of the structure and electronic spectroscopy of this type of coordination compounds. The investigations included prediction and spectroscopic measurements of the absorption and circular dichroism (CD), as well as an experimental study of the magnetic CD. The results obtained by TD-DFT were in excellent agreement with the observed spectral features, both regarding the d–d and the charge transfer regions. There was noted a systematic blue-shift of the TD-DFT results compared to experiment, corresponding to an offset of ca. 0.5 µm−1and a scaling factor of 1.25 for the transition energies. The DFT results are rationalized in terms of a qualitative MO analysis.

U2 - 10.1039/b513571k

DO - 10.1039/b513571k

M3 - Journal article

C2 - 16568188

VL - 60

SP - 1784

EP - 1789

JO - Acta chemica Scandinavica. Series A: Physical and inorganic chemistry

JF - Acta chemica Scandinavica. Series A: Physical and inorganic chemistry

SN - 1477-9226

IS - 14

ER -

ID: 8028832