Torsional potentials and conformational structures in the halogen substituted molecules HOCCH 2X, HOCCHX 2, XOCCH 2X, XOCCHX 2, XH 2CCOCH 3, X 2HCCOCH 3, (XH 2C) 2CO, (X 2HC) 2CO, and (X 3C) 2CO (X = Cl, Br) as determined by molecular-mechanics calculations

Abstract

Parameter values of the non-blonded atom⋯atom interaction Br⋯OC have been established from gas-phase data. Conformational energies, structures, torsional barrier heights and torsional force constants of the title compounds have been estimated. For BrOCCH 2Br, (Cl 3C) 2CO and (ClH 2C) 2CO the calculated results are compared with gas-phase observations. It is suggested that hexachloroacetone ought to be reinvestigated by electron diffraction.