Structural analysis of hyperbranched polyhydrocarbon synthesized by electrochemical polymerization

We describe a structural analysis method for a hyperbranched polyhydrocarbon (PHC) produced by electrochemical polymerization. Nuclear magnetic resonance (NMR) techniques including H-1-NMR, quantitative C-13-NMR, DEPT C-13-NMR, and H-1-C-13 HSQC 2D NMR along with elemental analysis and FTIR were used to experimentally assess the likely structure of this complex polymer with random branching. The polymer structure was modeled based on the NMR results. Room temperature density, refractive index, melting temperature, and IR spectrum were good matches to the values, and spectrum, calculated using the simulated structure. Calculated Hildebrand solubility parameters for the simulated structure rationalize the room temperature solubility measured in a range of solvents. The experimental and modeling methods are likely to be applicable to any type of highly branched random branching polymer. To the best of our knowledge, this is the first comprehensive elucidation of the structure of an unknown and randomly hyperbranched polymer by combining experimental results and theoretical simulation, and the methods described should find broad use in the future.

Automated summary

We describe a method for structural analysis of a hyperbranched polyhydrocarbon (PHC) synthesized by electrochemical polymerization. Experimental techniques including NMR, elemental analysis and FTIR were used to determine the polymer's structure, and a simulated structure was also developed. The results showed good agreement between the experimental and simulated values for density, refractive index, melting temperature, and IR spectrum. The calculated solubility parameters rationalized the observed solubility in different solvents at room temperature. This comprehensive elucidation of the structure of a randomly branched polymer using experimental and theoretical methods is a significant contribution and has potential for wide application in the future.