Synthesis, characterization and DFT study of 1-bromo-4-(3,7-dimethyloctyl)benzene

In this paper, we present the synthesis, characterization, and ab initio calculations of 1-bromo-4-(3,7-dimethyloctyl)benzene. This compound is a precursor for the bottom-up synthesis of planar one-dimensional graphene nanoribbons with controlled edge morphology and narrow widths. We discuss the synthetic procedures and characterization using 1H NMR, 13C NMR, IR spectroscopy, and elemental analysis. These results are complemented by density functional theory (DFT) calculations of the optimized structure, as well as calculated IR and NMR spectra for this compound.