Vibrational spectra and normal coordinate analysis of lithium pyruvate monohydrate and its isotopic compounds

Abstract

IR and Raman spectra of lithium pyruvate monohydrate and its O- and C-deuterated and ¹³C- and ¹⁸O-substituted compounds have been recorded in the solid state, and the observed bands have been assigned by using the isotope effects and the normal coordinate calculations based on the gem-diol structure (lithium 2,2-dihydroxypropionate). The refined force constants have well reproduced the observed frequencies and the ¹³C- and ¹⁸O-shifts. These results support the structures of these compounds discussed by many authors. The potential energy distributions show that many vibrational modes are very complicated except for the well-known group vibrations. The additive property of the isotopic frequency shifts has also been discussed.