C. Foces-Foces, A. Llamas-Saiz, R. Claramunt
1998
Citations
0
Influential Citations
13
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular and crystal structure of 2-(2′-hydroxyphenyl)imidazole (2) and 1-methyl-2-(2′-hydroxyphenyl)imidazole (5) have been determined by X-ray analysis. Compound (2) presents a strong intramolecular hydrogen bond (IMHB) responsible for the planarity of the molecule. In both compounds the molecules form chains through NH…O (compound 2) and OH…N hydrogen bonds (compound 5) but giving rise to the same packing mode. Ab initio calculations (6–31G∗∗) have been carried out on both compounds in order to study the effect of the IMHB on the structure.