Abstract
An MP2 and DFT computational study of binary complexes of propargylimine (PGIM) isomers with HF and H2O was undertaken; PGIM was discovered for the first time in the interstellar medium (ISM) in 2020. Fifteen stable hydrogen-bonded dyads were located and characterized. Intermolecular charge reorganization was investigated with natural bond orbital (NBO) analysis and is useful in rationalizing the structural and spectroscopic changes on complexation. Hydrogen bonding in PGIM was found to occur predominantly at four different atoms or subunits of the molecule, and the frequency shift of the HF molecule was identified as a distinctive indicator of the complexation site.
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