Adsorption of chloroform in NaY zeolite: A computational and vibrational spectroscopy study

Caroline F. Mellot, Anne M. Davidson, Juergen Eckert, Anthony K. Cheetham

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The structure and energetics of chloroform binding sites in NaY zeolite have been studied by energy-minimization calculations and vibrational spectroscopy. A new force field for chlorocarbon-type molecules in zeolites has been developed. Our simulations predict the adsorption of chloroform in the 12-ring window where the hydrogen atom is involved in a hydrogen bond with the framework oxygens. This interaction is clearly revealed by inelastic neutron scattering and Raman spectroscopies, which show a typical softening of the stretching mode (v1) and a hardening of the bending mode (v4) involving the H atom of the adsorbed chloroform molecule. The overall host-guest interaction energy involves three components that have been identified as being typical of hydrohalocarbon adsorption in zeolites: (i) short-range interactions between chlorine and framework oxygens, (ii) electrostatic interactions between chlorine atoms and accessible Na ions, and (iii) hydrogen bonding with the framework oxygens.

Original languageEnglish
Pages (from-to)2530-2535
Number of pages6
JournalJournal of Physical Chemistry B
Issue number14
StatePublished - Apr 2 1998


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