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Updated: Jun 11, 2025

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
Published on: June 27, 2014
Where is the hidden intramolecular H-bonding vibrational signal in the proline matrix IR spectrum?
James Langford1, Yuzhe Zhang1, Zehua Chen1
1Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
Abstract:
The assignment of the hydrogen bonded O-H stretch vibration in the proline matrix IR spectrum has sparked controversy. Employing constrained nuclear electronic orbital methods, we provide a clear assignment that the vibrational frequency drops to near 3000 cm-1 as a result of the interplay between electronic effects, nuclear quantum effects, and matrix effects.
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