Where is the Hidden Intramolecular H-bonding Vibrational Signal in Proline?

17 August 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The frequency of the hydrogen bonded O-H stretch vibration in proline has sparked controversy. Employing constrained nuclear electronic orbital methods developed by our group, we provide a clear assignment that the vibrational frequency drops to near 3000 cm-1 as a result of the strong hydrogen bond with significant nuclear quantum effects in proline.


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