Abstract
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 CCl 3 and CH 2O are staggered and OH is in a gauche position, almost parallel to one CCl bond.
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