The high overtone‐induced isomerization of glycolic acid in a low‐temperature argon matrix was investigated using Raman spectroscopy. The Raman spectrum of glycolic acid is presented, and the spectral assignment is supported by vibrational anharmonic calculations. The high overtone excitation of the lowest energy conformer (SSC) at 532 nm induced direct conformational isomerization to higher energy conformers (GAC and AAT). Furthermore, upon excitation at 532 nm GAC and AAT isomerized back to SSC and photo‐induced equilibrium was observed between the conformers. Kinetic model was used to describe the observed isomerization and isomerization rate constants were obtained. No experimental evidence of isomerization between GAC and AAT nor other higher energy conformers were observed.
Molecular complexes between glycolic acid and nitrogen were studied in a low-temperature argon matrix with FTIR spectroscopy, and supported by MP2 and BLYPD3 calculations. The calculations indicate 11 and 10 stable complex structures at the MP2 and BLYPD3 levels of theories, respectively. However, only one hydrogen-bonded complex structure involving the most stable SSC conformer of glycolic acid was found experimentally, where the nitrogen molecule is bound with the carboxylic OH group of the SSC conformer. The complex shows a rich site structure variation upon deposition of the matrix in different temperatures and upon annealing experiments, which provide interesting prospects for site-selective chemistry.
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