Abstract
The host–guest interactions in some clathrate-type compounds were studied experimentally and theoretically. Room temperature (RT) and low temperature (LT∼100K) IR, and RT Raman spectra of Hofmann clathrates of the type M(NH3)2M’(CN)4·2C6H6 (where M∈{Ni, Co, Cd, Fe, Mn, Mg, Zn} and M’∈{Ni, Pd, Pt}) were recorded. The spectral data show that the positions of almost all bands due to the guest molecule (except those from the γCH modes) remain practically unchanged on enclathration. The frequencies of the γCH modes increase with the decrease of the host unit cell volume in a series of structurally similar clathrates, and with the decrease of temperature, the first effect being more pronounced. A quantum theoretical model is proposed to get some insight into the relative importance of particular effects on the spectral behavior of the guest molecule upon enclathration, in which both local electrostatic field and anharmonicity effects are included. The predictions of the model are in qualitative agreement with the experimental observations.
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