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3,4-Diphenyl-1 H -pyrrolo[2,3-b]pyridine, a useful organic building block, was obtained via a four-step reaction and the structure was determined using FT-IR,  1 H NMR,  13 C NMR, and mass spectrometry, and the single crystals were characterized using X-ray diffraction analysis. The optimal molecular structure,  1-2  (49.95%), was calculated using density functional theory, and was consistent with the structure determined based on single-crystal diffraction; the relative Gibbs free energy of conformer  1-2  was 0.001255 kcal mol −1 . In addition, the molecular electrostatic potentials and frontier molecular orbitals of the title compound were investigated, and surface analysis was performed to further reveal its physicochemical properties.

Synthesis, characterization, crystal structure, and DFT study of 3,4-Diphenyl -1 H -pyrrolo[2,3-b]pyridine