Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates
Hofmann type clatharates are host-guest compounds with the general formula M(NH3)2M'(CN)4.2G, in which M(NH3)2M'(CN)4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibration...
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doaj-08674f6960754e5a81306ee9fe74b47f2020-12-18T07:43:42ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51391820-74212000-01-01655-641743010.2298/JSC0006417M0352-51390006417MVibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathratesMinčeva-Šukarova Biljana0Andreeva Liljana1Pejov Ljupčo2Petruševski Vladimir M.3University "St Cyril & Methodius", Faculty of Science, Institute of Chemistry, Skopje, Republic of MacedoniaUniversity "St Cyril & Methodius", Faculty of Science, Institute of Chemistry, Skopje, Republic of MacedoniaUniversity "St Cyril & Methodius", Faculty of Science, Institute of Chemistry, Skopje, Republic of MacedoniaUniversity "St Cyril & Methodius", Faculty of Science, Institute of Chemistry, Skopje, Republic of MacedoniaHofmann type clatharates are host-guest compounds with the general formula M(NH3)2M'(CN)4.2G, in which M(NH3)2M'(CN)4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman) spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene) molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.http://www.doiserbia.nb.rs/img/doi/0352-5139/2000/0352-51390006417M.pdfhofmann clathrateshost-guest interactionsvibrational spectroscopyvibrational stark effectperturbation theory |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Minčeva-Šukarova Biljana Andreeva Liljana Pejov Ljupčo Petruševski Vladimir M. |
spellingShingle |
Minčeva-Šukarova Biljana Andreeva Liljana Pejov Ljupčo Petruševski Vladimir M. Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates Journal of the Serbian Chemical Society hofmann clathrates host-guest interactions vibrational spectroscopy vibrational stark effect perturbation theory |
author_facet |
Minčeva-Šukarova Biljana Andreeva Liljana Pejov Ljupčo Petruševski Vladimir M. |
author_sort |
Minčeva-Šukarova Biljana |
title |
Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates |
title_short |
Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates |
title_full |
Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates |
title_fullStr |
Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates |
title_full_unstemmed |
Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates |
title_sort |
vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: i. hofmann type clathrates |
publisher |
Serbian Chemical Society |
series |
Journal of the Serbian Chemical Society |
issn |
0352-5139 1820-7421 |
publishDate |
2000-01-01 |
description |
Hofmann type clatharates are host-guest compounds with the general formula
M(NH3)2M'(CN)4.2G, in which M(NH3)2M'(CN)4 is the host lattice and G is
benzene, the guest molecule. In previous studies, host-guest interactions
have been investigated by analyzing the RT and LNT vibrational (infrared,
far infrared and Raman) spectra of these clathrates. All the observed
changes in the vibrational spectra of these clathrates are referred to a
host-guest interaction originating from weak hydrogen bonding between the
ammonia hydrogen atoms from the host lattice and the p electron cloud of the
guest (benzene) molecules. In order to obtain an insight into the relative
importance of the local crystalline field vs. the anharmonicity effects on
the spectroscopic properties of the guest species upon enclathration, as
well as to explain the observed band shifts and splittings, several quantum
theoretical approaches are proposed. |
topic |
hofmann clathrates host-guest interactions vibrational spectroscopy vibrational stark effect perturbation theory |
url |
http://www.doiserbia.nb.rs/img/doi/0352-5139/2000/0352-51390006417M.pdf |
work_keys_str_mv |
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