Title of article :
Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
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
Pages :
8
From page :
1
To page :
8
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
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
Serial Year :
2016
Full Text URL :
Record number :
2618368
Link To Document :
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