Int. J. Quant. Chem. 111, 3057-3069 (2011)

DOI: 10.1002/qua.22652

Glyoxal oligomers: A computational study

Ab initio calculations at MP2/6-311++G(2d,2p) computational level was used to analyze interactions between glyoxal (OCHCHO) dimers and trimers in the gas phase. The structures obtained have been analyzed with the atoms in molecules and natural bond orbital methodologies. Eight minima were located on the potential energy surface of the dimers. Eighteen different structures have been obtained for the trimers. CH···O type of interactions is clustering OCHCHO molecules in studied oligomers. Stabilization energies of dimers and trimers including basis set superposition error and ZPE corrections are in the range 4–8 kJ mol−1 and 12–19 kJ mol−1, respectively. Blue shift of CH bond upon complex formation in the ranges between 30–45 and 30–55 cm−1 was predicted for dimers and trimers, respectively.