Abstract
Torsional potential curves for the molecules H 2CC(CH 3)CYO (Y=;H, F, Cl, Br) and cis-XHCC(CH 3)CYO (X=Cl, Br and Y=;H, F, Cl, Br) have been derived using non-bonding atom⋯atom interaction potentials based on gas-phase data from related molecules. For the four molecules (X=Cl, Br and Y=Cl, Br) cis-XHC(CH 3)CYO the only stable conformation is gauche: syn and anti are transition forms for these molecules. However, for the remaining molecules anti is the low-energy conformation and syn is a high-energy form. Experimental and calculated gas-phase results for halogen derivatives of propenal and 2-methylpropenal are compared. Conformational energies, rotational barrier heights and torsional force constants have been estimated. The internal rotation in the aldehydes (X=Cl, Br) X 2CC(CH 3)CHO, and the molecules trans-XHCC(CH 3)CYO with X=Cl, Br and Y=H, F, Cl, Br are also discussed. Parameters for the torsional potential are suggested.
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