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Volumn 5, Issue 1, 2009, Pages 97-115

Influence of guest-host interactions on the structural, energetic, and Mössbauer spectroscopy properties of iron(II)tris(2,2′-bipyridine) in the low-spin and high-spin states: A density-functional theory study of the zeolite-Y embedded complex

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EID: 61449179325     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800284g     Document Type: Article
Times cited : (22)

References (97)
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    • Umemura et al. predicted that the Mössbauer spectroscopic features of [Fe(bpy)3]2, Y are δ, 0.5 mm s-1 and ΔEQ, 1.4-1.5 mm s-1. Recently, Vijayalakshmi and Kulshreshtha also reported for the encapsulated complex, δ, 0.37 mm s-1 and ΔEQ, 0.81 mm s-1. These values of the quadrupole splitting are significantly larger than that of ΔEQ ≈ 0.3 mm s-1 determined for [Fe(bpy)3]2, Y by Quayle et al. and by Vankó et al. Hence, according to these results, one would draw the conclusion that the complex becomes strongly distorted in the zeolite Y. However, Vankó et al. demonstrated that such Mössbauer features cannot be assigned to [Fe(bpy)3]2, Y but rather to uncomplexed iron cations located in the small cavities of the zeolite framework. To this end, they bloc
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