Abstract:Methyl lactate [CH(CH 3 )OHC(¼O)OCH 3 ] conformational space was investigated by extensive DFT/B3LYP/6-311þþG(d,p) and MP2/6-31þþG(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC¼O and O¼COC dihedrals, respectively) were observed and characterized spectroscop… Show more
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