Author/Authors :
Korkmaz, Ufuk Ondokuz Mayis University - Faculty of Arts and Sciences - Department of Physics, Atakum, Samsun, Turkey , Bulut, Iclal Ondokuz Mayis University - Faculty of Arts and Sciences - Department of Chemistry, Atakum, Samsun, Turkey , Bulut, Ahmet Ondokuz Mayis University - Faculty of Arts and Sciences - Department of Physics, Atakum, Samsun, Turkey
Abstract :
In the title inner salt molecule, C10H10N2O3, the four-membered cyclobutene ring is twisted by 7.1 (2)° with respect to the five-membered imidazole ring. The crystal packing exhibits an R22(9) hydrogen-bonding ring motif through N—H⋯O and C—H⋯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.
Keywords :
non-linear optical properties , quantum chemical calculations , hydrogen bonding , squarene , crystal structure