1198566-41-4Relevant academic research and scientific papers
Electronic properties of hyperbranched compounds derived by pyrrole
Fomina, Lioudmila,Sánchez, Jorge Godínez,Olivares,Cuppo,Sansores, L. Enrique,Salcedo, Roberto
, p. 534 - 541 (2014)
The electronic structure of hyperbranched polymers obtained from para-diaminodiphenyldiacetylenes as AB2 type monomers by one-step polymerization is studied using DFT calculations. Five generations are modelled with optimization at each step. As the molecule grows it shows a helical shape conserving the C2 symmetry with wing like fragments covering the backbone. There is accidental degeneracy of the HOMO with the HOMO-1 and of the HOMO-2 with the HOMO-3. The LUMO is always located at the backbone and the HOMO set at the dianyline-pyrrole fragment. The HOMO-LUMO gap decreases as the molecule grows. Conductivity measurements as well as microscopy studies of para-hyperbranched polymer were carried out. Conductivity measurements as a function of temperature show semiconductor behavior. Optical microscopy reveals a macroscopic crystalline structure of this hyperbranched polymer.
