VIBRATIONAL SPECTRA AND CONFORMATIONAL ANALYSIS OF CHLOROMETHYCHLOROFORMATE

Article abstract of DOI:10.1016/0022-2860(89)80042-0

Infrared spectra of vapour and low temperature amorphous solid phases and Raman spectra of vapour, liquid and low temperature amorphous solid phases of ClCOOCH2Cl, ClCOOCD2Cl and ClCOOCDHCl are reported.The spectra indicate the presence of the same single conformer in each of these phases.Asymmetric top contour simulation of some vapour phase IR bands shows the conformer has s-cis orientation of the ester function and gauche orientation of the chloromethyl grouping.This conclusion is substantiated by the study of C-H and C-D stretches in mid-IR and near-IR spectra of ClCOOCHDCl in different phases.The assignments are augmented by a normal coordinate analysis using a transferable simplified valence force field.The latter is used to assign the splittings observed in the d₁-derivative.