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, cilt.72, ss.998-1005, 2016 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 72
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1107/s2056989016009725
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.998-1005
  • Anahtar Kelimeler: crystal structure, squarene, hydrogen bonding, quantum chemical calculations, nonlinear optical properties, SQUARIC ACID, BETAINE
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.