Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations

USTABAŞ R., Er M., Tahtaci H., ÇORUH U.

CRYSTALLOGRAPHY REPORTS, cilt.62, sa.7, ss.1095-1098, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 62 Sayı: 7
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1134/s1063774517070306
  • Dergi Adı: CRYSTALLOGRAPHY REPORTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1095-1098
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P (1) over bar; Z = 2; the unit cell parameters a = 8.4747(7)angstrom, b = 8.9382(8)angstrom , c = 11.9913(10)angstrom . The title compound has two C-H center dot center dot center dot O type intramolecular hydrogen bonds, one C-H center dot center dot center dot O and one C-H center dot center dot center dot N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.