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

^*Korrespondierende/r Autor/-in für diese Arbeit

Institut für Physik

UPR 8241

6 Zitate (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.

Originalsprache	Englisch
Zeitschrift	Hyperfine Interactions
Jahrgang	166
Ausgabenummer	1-4
Seiten (von - bis)	495-498
Seitenumfang	4
ISSN	0304-3843
DOIs	https://doi.org/10.1007/s10751-006-9314-5
Publikationsstatus	Veröffentlicht - 01.11.2005

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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.

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AU - Trautwein, A. X.

AU - Tuchagues, J. P.

PY - 2005/11/1

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N2 - 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.

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.

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

Abstract

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