Infrared spectrum of 2,2,2-trichloroethanol isolated in gas matrices. Ab initio optimization of conformers and potential energy calculations

The vibrational spectrum of 2,2,2-trichloroethanol was reinvestigated in argon and nitrogen matrices. No experimental data were found to justify the existence of several conformers. The observed splitting probably arises from alternative trapping sites in the matrix. This conclusion was supported by ab initio conformational studies at the self-consistent field Hartree-Fock, the second order Møller-Plesset and the Becke-Lee-Yang Parr density functional levels of calculation. Only one stable conformation was found, in which CCl3 and CH2O are staggered and OH is in a gauche position, almost parallel to one CCl bond.