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.

UN SDGs

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

SDG 9 Industry, Innovation, and Infrastructure

Access to Document

10.1007/s10751-006-9314-5

Cite this

@article{23bcb37c57b4477ea6da506742e379e2,

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

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.",

author = "Wolny, \{J. A.\} and H. Paulsen and H. Winkler and Trautwein, \{A. X.\} and Tuchagues, \{J. P.\}",

year = "2005",

month = nov,

day = "1",

doi = "10.1007/s10751-006-9314-5",

language = "English",

volume = "166",

pages = "495--498",

journal = "Hyperfine Interactions",

issn = "0304-3843",

publisher = "Springer Nature",

number = "1-4",

}

TY - JOUR

T1 - DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes

AU - Wolny, J. A.

AU - Paulsen, H.

AU - Winkler, H.

AU - Trautwein, A. X.

AU - Tuchagues, J. P.

PY - 2005/11/1

Y1 - 2005/11/1

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.

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

U2 - 10.1007/s10751-006-9314-5

DO - 10.1007/s10751-006-9314-5

M3 - Journal articles

AN - SCOPUS:33845787967

SN - 0304-3843

VL - 166

SP - 495

EP - 498

JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-4

ER -

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

Abstract

Funding

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this