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Stabilization of the hydrophilic sphere of non-ionic monomers: are all protected in a similar way?

Acht Eeuwenlaan 73, 2650 Edegem, Belgium

View larger version (12K): [in a new window]   Figure 1. Model of triiodobenzene contrast media. Rn (n=1–6) represents any possible substituent. The six carbon atoms of the benzene ring are numbered.

View larger version (9K): [in a new window]   Figure 2. Formula of iobitridol. The methyl groups included in the teriary amido groups in the two benzamide side chains are indicated (arrows).

View larger version (20K): [in a new window]   Figure 3. For the five studied molecules, each box contains bold figures corresponding to the heat of formation of the four calculated minima conformers. Between minima, hilltops are given (italics). Outside the boxes, the differences or rotation barriers can be found between the minima and hilltops. The benzamide rotation is given in the columns, and the acetanilide rotation results in the rows. All included figures are expressed in kcal mol-1.

View larger version (61K): [in a new window]   Figure 4. Iobitridol: energy surface plot (heat of formation values kcal mol-1) of the rotation of the benzamide chain plotted against the the rotation of the acetanilide chain. Four valleys (four minimal energy conformations) are easily distinguished. Between two minima, a hilltop or saddle point can be located.