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

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

Abstract

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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Version History

Aug 17, 2023 Version 1

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License

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-tp95r
D O I: 10.26434/chemrxiv-2023-tp95r [opens in a new tab]

Funding

National Science Foundation
2238473

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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