1. Theoretical calculation and prediction for experimental design to obtain spin crossover complexes.
- Author
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Shahbazi ‐ Raz, Farsheed, Adineh, Maryam, Safari, Nasser, and Zahedi, Mansour
- Subjects
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DENSITY functional theory , *MOLECULAR theory , *BIPYRIDINE , *NITROGEN , *LIGANDS (Chemistry) , *CHELATING agents - Abstract
DFT methods were utilized to study SCO complexes. [Fe(2btz)2(NCX)2] (2btz = 2,2′-bithiazoline, X = S ( 1) and Se ( 2)), [Fe(phen)2(NCX)2] (phen = 1,10-phenantroline, X = S ( 3) and Se ( 4)), and [Fe(bpy)2(NCS)2] ( 5) (bpy = 2,2′-bipyridine) compounds, which have experimentally shown SCO behavior, were calculated. B3LYP, B3LYP*, OPBE, and OLYP with 6-31G* and 6-311 + G** basis sets were employed to calculate the Δ EHS/LS energy gap as a clue to find complexes with SCO behavior. It is found that calculated result by B3LYP* with c3 = 0.14 and OPBE methods and 6-31G* basis set are in agreement with experimentally observed SCO complexes. Then, newly designed Fe(N-N)2(X)2 complexes, where N-N are bidentate nitrogen donor chelating ligands and X= SCN-, SeCN-, Cl-, Br-, I- [ABSTRACT FROM AUTHOR]
- Published
- 2016
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