Abstract
The structure of chloroacetyl chloroide (CH2ClCOCl) molecule in different conformations arising from rotation of the CH2Cl group about the C-C bond was determined by the Hartree-Fock RHF/6-31G(d) quantum-chemical calculations. The energy difference between the two stable rotamers was estimated at 5.9 kJ mol−1, and barriers to intramolecular reorientations of the CH2Cl group were calculated.
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