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
• DOI: 10.1002/(sici)1099-0682(199810)1998:10<1513::aid-ejic1513>3.0.co;2-z

✦ 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