Abstract
Ab initio HF and MP2 calculations using the 3-21G, 3-21G(Cl*) and 4-31G* basis sets have been carried out on chloromethylformate. The geometries of several conformations were fully optimized by gradient methods at these levels, and a general trans-angle rule is proposed. Vibrational frequencies were calculated at the HF/3-21G level. The results suggest that Z, sc is the lowest-energy conformer. This was confirmed by matrix isolation IR studies in argon: only one species was trapped from the gas phase. A conformer interconversion process between species Z, sc and E, sc is induced by UV-irradiation at wavelengths of ca. 270 nm (no IR-induced processes were observed). Values of the calculated and experimental wavenumbers for these species of chloromethylformate and its acyldeuterated counterpart are compared.
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