EXPERIMENTAL AND THEORETICAL-STUDIES OF MALONALDEHYDE - VIBRATIONAL ANALYSIS OF A STRONGLY INTRAMOLECULARLY HYDROGEN-BONDED COMPOUND

High-resolution FT-IR spectra of malonaldehyde (propanedial) isolated in argon, krypton, and xenon at 10 K have been studied in different experimental conditions, providing useful information on the infrared spectroscopy of the molecule. Up to now, its vibrational assignment was still a question, very likely due to the complex internal dynamics of this strongly intramolecularly hydrogen bonded compound. Ab initio and local spin density functional theory calculations have been performed and compared to experimental results. The spectroscopic assignment is reexamined. This study reveals that local spin density functional theory computations are a good theoretical tool for the vibrational study of such hydrogen-bonded molecules.