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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Nachtigallová, Dana Vrbka, L. Bludský, O. Nachtigall, P.
Description	Country affiliation: Czech Republic Author Affiliation: Nachtigallová D ( Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10, Prague 6, Czech Republic.)
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 $ν_{CN}$ while the effect from the top (H-bond formation) results in a red shift in both $ν_{CN}$ and $ν_{CH}.$
File Format	HTM / HTML
ISSN	14639076
Issue Number	28
Volume Number	10
e-ISSN	14639084
Journal	Physical Chemistry Chemical Physics
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-07-28
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Physics Discipline Biophysics Discipline Chemistry Acetonitriles Chemistry Sodium Vibration Zeolites Adsorption Models, Molecular Molecular Conformation Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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