Theoretical Postulation of Mass Spectral Quantity and Distribution in Competitive Dynamic Dendrimer Mixtures

The theoretical postulations of mass spectral quantities and distributions of the three dynamic combinatorial libraries (DCLs) of mechanically interlocked dendrimers ([4]rotaxanes, molecular weight up to 8 800 kDa) have been investigated. The number of different dendrimers in the three library mixtures is 4, 10, and 20. The theoretical postulations involve their macroconstants in a combination with statistical distribution, binding constant, steric, and hydrophobic effects. We found out that the mass spectral intensities which relate to the dendrimer quantities in a competitive mixture are not random, but with a predictable trend in terms of their macroconstants. This postulation agrees significantly well with most of the experimentally determined mass spectral intensities in the dendrimer mixtures.