Abstract
The interaction of 2-methyl-1,3-butadiene (isoprene) with a methanol molecule in low-temperature noble gas (Ar, Kr) matrices was investigated using infrared absorption spectroscopy. The spectra were more perplexed than those of the analogous isoprene-H2O complex, and consistent with the complicated potential energy landscape of this complex obtained from quantum chemical calculations. A comparison of vibrational peaks of 1:1 isoprene-CH3OH adducts and the quantum chemical calculations led to the conclusion that the CH3OH molecule in the complex H-bonds to the two unsaturated CC bonds, and that the binding energy of the complex is comparable to that of the C6H6-CH3OH complex. The natural bond orbital analyses revealed that the weak interaction between CH3 group of methanol and π-electrons augment the OH–π H-bonds in these complexes.
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