Molecular structure and vibrational and chemical shift assignments of (4R)-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
Makaleler > Tam Makale · 2015
Yazarlar: T. Karakurt, M. Dinçer, F. Çetin
Journal of Structural Chemistry, Uluslararası, Wos, 2015, cilt 56, ss 887-899
DOI: 10.1134/s0022476615050108
Özet
Elemental analyses, single crystal X-ray diffraction method, and 1 H and 13 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) 1 H and 13 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.