Synthesis, isolation and characterisation of fluorinated-benzimidazoisoquinoline regioisomers

A pair of novel fluorinated-benzimidazoisoquinoline regioisomers were synthesised and isolated. Initial structural characterisation and identification employed 1D proton, 1D carbon, COSY, HSQC and HMBC nuclear magnetic resonance spectroscopy and mass spectrometry. However, the fluorinated regioisomers could not be differentiated using NMR alone. Density functional theory calculations and single crystal X-ray diffraction experiments were used to completely characterise and identify the compounds.