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Issue 28, 2008
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Interaction of acetonitrile with Na-zeolites: adsorption modes and vibrational dynamics in the zeolite channels and cavities

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Abstract

The interaction of acetonitrile with the extra-framework Na+ cations in zeolites, namely Na-LTA and Na-FER, was investigated. The relative stabilities of possible types of adsorption complexes were calculated at the periodic DFT level. Individual effects on the complex stability and on the vibrational dynamics of adsorbed acetonitrile were qualitatively analysed on various cluster models. The acetonitrile primarily interacts with the Na+ cation (via the N end), and the complex stability is modulated by the interaction of the methyl group with the framework oxygen atoms, which has a partial hydrogen-bond character. In line with the results of recent analyses of CO interactions with metal-exchanged zeolites [D. Nachtigallová, O. Bludský, C. O. Areán, R. Bulanek and P. Nachtigall, Phys. Chem. Chem. Phys., 2006, 8, 4849], two types of effects should be taken into consideration for acetonitrile complexes in Na-zeolites: (i) the effects from the bottom, reflecting the accessibility and coordination of the primary metal cation, to which the acetonitrile molecule is bonded via the N atom; and (ii) the effects from the top, including H-bond formation (stabilising effect) or repulsion due to the secondary metal cation. The effect from the bottom results in a blue shift of νCN while the effect from the top (H-bond formation) results in a red shift in both νCN and νCH.

Graphical abstract: Interaction of acetonitrile with Na-zeolites: adsorption modes and vibrational dynamics in the zeolite channels and cavities

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Publication details

The article was received on 21 Feb 2008, accepted on 16 Apr 2008 and first published on 29 May 2008


Article type: Paper
DOI: 10.1039/B803024C
Citation: Phys. Chem. Chem. Phys., 2008,10, 4189-4198
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    Interaction of acetonitrile with Na-zeolites: adsorption modes and vibrational dynamics in the zeolite channels and cavities

    D. Nachtigallová, L. Vrbka, O. Bludský and P. Nachtigall, Phys. Chem. Chem. Phys., 2008, 10, 4189
    DOI: 10.1039/B803024C

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