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

Siddappa A. Patil, Chananate Uthaisar, Veronica Barone, Bradley D. Fahlman

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2 Scopus citations


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.

Original languageEnglish
Pages (from-to)41-45
Number of pages5
JournalJournal of Molecular Structure
StatePublished - May 16 2012


  • 1-Bromo-4-(3,7-dimethyloctyl)benzene
  • 1-Trimethylsilyl-4-(3,7-dimethyloctyl)benzene
  • DFT
  • GIAO
  • Garphene nanoribbons
  • NMR


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