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 |
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Journal | Hyperfine Interactions |
Volume | 166 |
Issue number | 1-4 |
Pages (from-to) | 495-498 |
Number of pages | 4 |
ISSN | 0304-3843 |
DOIs | |
Publication status | Published - 01.11.2005 |