Title: of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4- dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations.
Authors: Ustabaş, Reşat; Er, Mustafa; Tahtaci, Hakan; Çoruh, Ufuk
Abstract: 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. ; Z = 2; the unit cell parameters a = 8.4747(7) Å, b = 8.9382(8) Å, c = 11.9913(10) Å. The title compound has two C-H···O type intramolecular hydrogen bonds, one C-H···O and one C-H···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.
Subjects: THIADIAZOLES; DIPOLE moments; X-ray diffraction; HYDROGEN bonding; MOLECULAR structure; MULLIKEN population analysis
Publication: Crystallography Reports, 2017, Vol 62, Issue 7, p1095
ISSN: 1063-7745
Publication type: Academic Journal
DOI: 10.1134/S1063774517070306

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

Ustabaş, Reşat; Er, Mustafa; Tahtaci, Hakan; Çoruh, Ufuk