Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials

We apply the atom-atom potentials to molecular crystals of iron(II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)(2)(NCS)(2) (phen = 1,10-phenanthroline), Fe(btz)(2)(NCS)(2) (btz = 5,5',6,6'-tetrahydro-4H,4'H-2...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2009-01, Vol.11 (46), p.10983-10993
Hauptverfasser:	Sinitskiy, Anton V, Tchougréeff, Andrei L, Tokmachev, Andrei M, Dronskowski, Richard
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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