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A Preliminary Study of Host-Guest Interactions in Polymeric Clathrates – An Ab Initio Study of the Model Complexes Benzene/X2 (X = F, Cl, Br, I)

✍ Scribed by Giuseppe Milano; Gaetano Guerra; Luigi Cavallo


Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
125 KB
Volume
1998
Category
Article
ISSN
1434-1948

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✦ Synopsis


A systematic ab initio investigation of the complexes rationalized in terms of the electrostatic fields generated by the interacting molcules. Higher binding energies have been benzene/halogen molecules is presented. For the whole halogen series, the T-shaped geometry is clearly favored calculated on going from /F 2 to /I 2 molecular complexes. relative to the sandwich geometry. This preference is


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