VIBRATIONAL SPECTRA AND CONFORMATIONAL ANALYSIS OF CHLOROMETHYLFORMATE

Article abstract of DOI:10.1016/0022-2860(89)85109-9

The results of an IR and Raman study of normal chloromethylformate, HCOOCH2Cl, and the deuterated derivative HCOOCD2Cl are reported.A minor alteration to the assignments previously published is proposed.It was observed that this molecule exhibits two different crystalline phases, the IR spectra of which show pronounced polarisation effects.These dichroic spectra, however, give no information on the molecular conformation of crystalline chloromethylformate.The (s-cis, gauche) conformation of gaseous CMF was established by harmonic rigid rotor asymmetric top simulation of the IR vapour phase contours.No evidence was found for free or nearly free internal rotation of the CH2Cl group, which was suggested by previous ab initio calculations.