Abstract
Torsional potentials in the molecules X 2HCXCHCH 2X (X = F, Cl, Br) have been derived using molecular mechanics calculations. It has been shown that the gas-phase composition of the bromide is a relatively simple mixture of three conformers, while for the two remaining compounds complex mixtures of four (chloride) and six (fluoride) conformers exist at room temperature. The conformational structures and torsional force constants have been calculated. Experimental and calculated values of the torsional force constants have been compared.
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