Synthesis and crystal structure elucidation of 1-(4-fluorobenzyl)-2-(4-cyanophenyl)-1H-benzimidazole-5-carbonitrile
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, vol.34, no.12, pp.851-858, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 34 Issue: 12
- Publication Date: 2004
- Doi Number: 10.1007/s10870-004-7718-0
- Journal Name: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.851-858
- Keywords: benzimidazole derivative, synthesis, X-ray structure, theoretical calculations, BENZIMIDAZOLES
- Ankara University Affiliated: Yes
Abstract
The synthesis and spectral identification of 1-(4-fluorobenzyl)-2-(4-cyanophenyl)-1H-benzimidazole-5-carbonitrile (1) have been reported. IR, H-1 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.