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

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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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Abbreviations

BTPA:

N,N,N′,N′-tetrakis(2-pyridylmethyl)-6,6′-bis(aminomethyl)-2,2′-bipyridine

bzTPA:

N,N′-bis(benzyl)-N,N′-bis(2-pyridylmethyl)-6,6′-bis(aminomethyl)-2,2′-bipyridine

DFT:

density functional theory

EFG:

electric field gradient

HOMO:

highest occupied molecular orbital

HS:

high spin

LS:

low spin

LUMO:

lowest unoccupied molecular orbital

phen:

1,10-phenanthroline

SCO:

spin crossover

tpa:

tris(2-pyridylmethyl)amine

tpt:

1,1,1-tris{[N(2-pyridylmethyl)-N-methylamino]ethyl}propane

trim:

4-(4-imidazolylmethyl)-2-(2-imidazolylmethyl)imidazole

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Authors and Affiliations

  1. Institut für Physik, Universität zu Lübeck, 23538, Lübeck, Germany

    J. A. Wolny, H. Paulsen, H. Winkler & A. X. Trautwein

  2. Wydział Chemii, Uniwerystet Wrocławski, 50-383, Wrocław, Poland

    J. A. Wolny

  3. Laboratoire de Chimie de Coordination du CNRS, 31077, Toulouse, France

    J.-P. Tuchagues

Authors
  1. J. A. Wolny
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  2. H. Paulsen
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  3. H. Winkler
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  4. A. X. Trautwein
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  5. J.-P. Tuchagues
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Correspondence to J. A. Wolny.

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Wolny, J.A., Paulsen, H., Winkler, H. et al. DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes. Hyperfine Interact 166, 495–498 (2005). https://doi.org/10.1007/s10751-006-9314-5

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  • DOI: https://doi.org/10.1007/s10751-006-9314-5

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