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-alpha-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

WOS: 000365764600010Elemental analyses, single crystal X-ray diffraction method, and H-1 and C-13 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-1 and C-13 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-Ha <-O intra-inter-molecular interactions.Research Centre of the Ondokuz Mayis UniversityOndokuz Mayis University [F-461]; National Center for High Performance Computing of Turkey (UHeM)Istanbul Technical University [1002742013]; Ahi Evran University Scientific Research FundAhi Evran University [PYO-FEN. 4001.13.011]The Research Centre of the Ondokuz Mayis University (Project No: F-461) is acknowledged for the support. In addition, computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UHeM) under grant number 1002742013, and the financial support of this work by the Ahi Evran University Scientific Research Fund under contract no. PYO-FEN. 4001.13.011 is gratefully acknowledged