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Molecular interactions, structure and stability of β-quinol clathrate

✍ Scribed by V.E. Zubkus; I.L. Shamovsky

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
511 KB
Volume
195
Category
Article
ISSN
0009-2614

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✦ Synopsis

For the I~-quinol (Qo) clathrate in the framework of an empirical force field model, the most suitable set of potential functions, AMBER, has been selected. The main structural and physical properties of the Q~ clathrates -the formation energy, the arrangement and barriers of rotation of the guest molecules in the cages, and the rigidity of the lattice, have been calculated. The microscopic mechanisms which lead to the non-monotonic compression and expansion of the cage, depending on the size of the guest, are discussed. Satisfactory agreement with the extensive experimental data has been obtained.

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