DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes

J. A. Wolny; H. Paulsen; H. Winkler; A. X. Trautwein; J. P. Tuchagues

doi:10.1007/s10751-006-9314-5

DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes

J. A. Wolny^*, H. Paulsen, H. Winkler, A. X. Trautwein, J. P. Tuchagues

^*Corresponding author for this work

Institute of Physics

UPR 8241

7 Citations (Scopus)

Abstract

Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer.

Original language	English
Journal	Hyperfine Interactions
Volume	166
Issue number	1-4
Pages (from-to)	495-498
Number of pages	4
ISSN	0304-3843
DOIs	https://doi.org/10.1007/s10751-006-9314-5
Publication status	Published - 01.11.2005

Funding

Acknowledgment Financial support from the CNRS and the DFG (Tr 97/31 and Tr 97/32) is gratefully acknowledged.

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/s10751-006-9314-5

Cite this

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abstract = "Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer.",

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AU - Paulsen, H.

AU - Winkler, H.

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AU - Tuchagues, J. P.

PY - 2005/11/1

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AB - Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer.

UR - https://www.scopus.com/pages/publications/33845787967

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JO - Hyperfine Interactions

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IS - 1-4

ER -

DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes

Abstract

Funding

UN SDGs

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