Synthesis and crystal structure elucidation of 1-(4-fluorobenzyl)-2-(4- cyanophenyl)-1H-benzimidazole-5-carbonitrile

The synthesis and spectral identification of 1-(4-fluorobenzyl)-2-(4- cyanophenyl)-1H-benzimidazole-5-carbonitrile (1) have been reported. IR, ¹H NMR, and EI mass spectral analysis were used for its spectral identification. The structure of 1 was confirmed by X-ray crystallographic studies. Intramolecular hydrogen bond occurs between the imidazole nitrogen and one of hydrogen of the florobenzene. The crystal packing is governed by C-H⋯N intermolecular hydrogen bonds. The molecular structure observed in crystal and the optimised geometries at the HF level by doing semi-empirical and ab initio calculations were compared.