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

Karakurt T., Dincer M., Cetin F.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.56, no.5, pp.887-899, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 56 Issue: 5
  • Publication Date: 2015
  • Doi Number: 10.1134/s0022476615050108
  • Journal Name: JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.887-899
  • Keywords: X-ray structure determination, DFT, HF, GIAO, H-1 and C-13 NMR, IR spectra, vibrational assignment, NORMAL COORDINATE ANALYSIS, SUBSTITUTED BENZENES, SPECTRA, ENDOPEROXIDES
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

Elemental 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.