Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1H-imidazol-3-ium

Abstract

In the title inner salt molecule, C10H10N2O3, the four-membered cyclobutene ring is twisted by 7.1 (2)degrees with respect to the five-membered imidazole ring. The crystal packing exhibits an R-2(2)(9) hydrogen-bonding ring motif through N-H center dot center dot center dot O and C-H center dot center dot center dot O interactions. The potential non-linear optical properties were studied by a computational ab initio calculations performed at the DFT/B3LYP/6-31++G(d, p) level of theory.