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Structural investigations and modeling of cavities in clathrates

Pang, Li
Published in Journal of computer-aided molecular design. 1991, vol. 5, no. 19, 285
Abstract A molecular-graphics study has been performed in order to build and visualize the shape of cavities within different clathrates from X-ray diffraction data [e.g. Dianin's compound, Werner complexes Ni(SCN)2(3-methylpyridine)4, Fe(acetylacetonate)3 and Ni(ethylxanthate)2(4,4prime-dimethyl-2,2prime-bipyridyl) complexes]. The algorithm of the solvent-accessible surfaces representation has been applied to a part of the whole crystal structure rather than to isolated host molecules, by using the MOLCAD molecular modeling package. This type of modelization has been found very efficient both to study the shape properties of the host cavities (cage or channel types) and to approach the structural features of the host/guest interactions.
Keywords ClathratesCavities in clathrateSolid surfaces of clathratesHost/guest interactions
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Research groups Groupe Lucken
Groupe Weber
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PANG, Li et al. Structural investigations and modeling of cavities in clathrates. In: Journal of computer-aided molecular design, 1991, vol. 5, n° 19, p. 285. doi: 10.1007/BF00126663 https://archive-ouverte.unige.ch/unige:3036

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Deposited on : 2009-09-21

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