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
6 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 languageEnglish
JournalHyperfine Interactions
Volume166
Issue number1-4
Pages (from-to)495-498
Number of pages4
ISSN0304-3843
DOIs
Publication statusPublished - 01.11.2005

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