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

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Korkmaz U., Bulut I., Bulut A.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.72, pp.998-1005, 2016 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 72
  • Publication Date: 2016
  • Doi Number: 10.1107/s2056989016009725
  • Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.998-1005
  • Keywords: crystal structure, squarene, hydrogen bonding, quantum chemical calculations, nonlinear optical properties, SQUARIC ACID, BETAINE
  • Ondokuz Mayıs University Affiliated: Yes

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.