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- Title
Molecular structure and vibrational and chemical shift assignments of (4 R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations.
- Authors
Karakurt, T.; Dinçer, M.; Çetin, F.
- Abstract
Elemental analyses, single crystal X-ray diffraction method, and H and C NMR spectral techniques are used to synthesize and characterize the crystal structure of 4-diethylamino-2-{[4-(3-methyl-3-phenylcyclobutyl)- thiazol-2-yl]-hydrazonomethyl}-phenol. In order to calculate the molecular geometry along with vibrational frequencies and the gauge including atomic orbital (GIAO) H and C NMR chemical shift values of the title crystal structure in the ground state, the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G( d, p) basis sets are utilized. The assignments of the vibrational frequencies are calculated with the help of the potential energy distribution (PED) analysis using the VEDA 4 software. Experimental data are used for comparison. The molecule contains C-H⋯O intra-inter-molecular interactions.
- Subjects
FURAN derivatives; FURANONE synthesis; MOLECULAR structure; CHEMICAL shift (Nuclear magnetic resonance); DENSITY functional theory; X-ray diffraction; INTERMOLECULAR interactions
- Publication
Journal of Structural Chemistry, 2015, Vol 56, Issue 5, p887
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476615050108