Computational Investigation of Electronic Effects on Reactivity in Aromatic Heterocycles
Density functional theory (DFT) was used to study how heteroatom identity affects the electronic properties of pyrrole, furan, thiophene, and pyridine. The structures were optimized and their frontier molecular orbital energies were calculated and compared. Pyrrole had the highest HOMO energy (−5.1 eV) and the smallest...