Journal
MACROMOLECULAR THEORY AND SIMULATIONS
Volume 18, Issue 6, Pages 328-335Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.200900021
Keywords
calculations; combinatorial chemistry; dendrimers; mass spectrometry; polyrotaxanes; self-assembly
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Funding
- The Chinese University of Hong Kong and a General Research Fund [CUHK401808]
- The Research Grants Council of Hong Kong
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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.
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