Calculations of chemical shifts

The application of electric field theory to a study of fluorinated cyclohexene molecules [1] is continued with the investigation of 1,2,4-trichloroheptafluorocyclohexene. This compound is considered to exist as a fixed conformer at room temperature and the calculations have been performed with the ring chlorine atom occupying axial and equatorial positions in turn. Studies at higher temperatures have enabled the other conformer to be investigated and the results show that the ring chlorine atom probably occupies an axial position in the predominant conformer. This conclusion is the opposite of that normally proposed for cyclohexenes which have previously been assumed to follow the cyclohexane pattern.