NMR spectroscopy in environmental chemistry:1H and13C NMR chemical shift assignments of chlorinated dibenzothiophenes based on two-dimensional NMR techniques andab initio MO and DFT/GIAO calculations

1H, 13C and 15N NMR spectral characterization of twenty-seven 1,2-diaryl-(4E)-arylidene-2-imidazolin-5-ones.

1H, 13C and 15N NMR chemical shifts and couplings nJ(H,C) in DMSO-d6 at 30 °C have been determined for 1,2-diaryl-(4E)-arylidene-2-imidazolin-5-one derivatives 1–27. Their chemical shift assignments are based on PFG DQF 1H,1H COSY, PFG 1H,13C HMQC as well as PFG 1H,13C and 1H,15N HMBC experiments. For compounds 1–10 including aryl fluorine substituent(s) also the couplings nJ(F,C) (n = 1 − 4) are reported. Copyright © 2006 John Wiley & Sons, Ltd.

A new potential toxaphene congener: synthesis, GC/EI-MS study, crystal structure, NMR analysis, and ab initio calculations of 3-endo,5-endo-dichloro-7,7-bis-chloromethyl-4-dichloromethyl-tricyclo[2.2.1.02,6]heptane

Abstract A new potential toxaphene congener 3- endo ,5- endo -dichloro-7,7-bis-chloromethyl-4-dichloromethyl-tricyclo[2.2.1.0 2,6 ]heptane 2 has been isolated from reaction mixture obtained by the chlorination of 2- exo ,10,10-trichlorobornane 1 . The X-ray structural analysis of 2 revealed an unusual tricyclic structure, where the two chlorine atoms occupying endo -positions are in close spatial proximity with each other and near to the neighbouring CHCl 2 group. Further, it revealed that the symmetry of the molecule is distorted. The 1 H and 13 C NMR spectra of 2 have been assigned by means of 1 H, 1 H d ouble- q uantum f iltered co rrelation s pectroscop y (DQF COSY), PFG 1 H, 13 C HMQC …