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Substitution Effect on Crystal Packings of Iodobenzonitriles and Iodophenols

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posted on 05.07.2006, 00:00 authored by Klaus Merz
The influence of iodine on the crystal packing of iodo-substituted benzonitriles (24) and phenols (57) was studied. To analyze the substituent effect, the series was completed, and the crystal structures of iodobenzene (1), m-iodobenzonitrile (3), m-iodophenol (6), and p-iodophenol (7) were determined. Ab initio density functional calculation methods were used to examine the energetic situation and dipole moments of the single molecules in all species.