Abstract / Description of output
Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe(bta)O(OMe)Cl ], impossible to determine by conventional methods - the results support a huge ground state spin arising from competing antiferromagnetic interactions.
Original language | English |
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Pages (from-to) | 1476-1477 |
Number of pages | 2 |
Journal | Chemical Communications |
Volume | 10 |
Issue number | 13 |
Publication status | Published - 7 Jul 2004 |