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Two-dimensional IR spectroscopy reveals a hidden Fermi resonance band in the azido stretch spectrum of beta-azidoalanine

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Title
Two-dimensional IR spectroscopy reveals a hidden Fermi resonance band in the azido stretch spectrum of beta-azidoalanine
Author(s)
Jun Young Park; Hyeok-Jun Kwon; Saptarsi Mondal; Hogyu Han; Kyungwon Kwak; Minhaeng Cho
Subject
VIBRATIONAL DYNAMICS, ; INFRARED PROBES, ; ELECTRIC-FIELDS, ; PROTEINS, ; SITE, ; AZIDOHOMOALANINE, ; THIOCYANATE, ; SENSITIVITY, ; MOLECULES, ; UTILITY
Publication Date
2020-09
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.22, no.34, pp.19223 - 19229
Publisher
ROYAL SOC CHEMISTRY
Abstract
© 2010 the Owner Societies. Azido stretch modes in a variety of azido-derivatized nonnatural amino acids and nucleotides have been used as a site-specific infrared (IR) probe for monitoring changes in their conformations and local electrostatic environments. The vibrational bands of azide probes are often accompanied by complex line shapes with shoulder peaks, which may arise either from incomplete background subtraction, Fermi resonance, or multiple conformers. The isotope substitution in the infrared probe has thus been introduced to remove Fermi resonances without causing a significant perturbation to the structure. Here, we synthesized and labeled the mid-N atoms of aliphatic azide derivatives with(15)N to study the effects of isotope labelling on their vibrational properties. The FT-IR spectra of the aliphatic azide with asymmetric lineshape became a single symmetric band upon isotope substitution, which might be an indication of the removal of the hidden Fermi resonance from the system. We also noticed that the 2D-IR spectrum of unlabeled aliphatic azide has cross-peaks, even though it is not apparently identifiable. The 1D slice spectra obtained from the 2D-IR spectra reveal the existence of a hidden Fermi resonance peak. Furthermore, we show that this weak Fermi resonance does not produce discernible oscillatory beating patterns in the IR pump-probe spectrum, which has been used as evidence of the Fermi resonance. Therefore, we confirm that isotope labelling combined with 2D-IR spectroscopy is the most efficient and incisive way to identify the origin of small shoulder peaks in the linear and nonlinear vibrational spectra of various IR probe molecules
URI
https://pr.ibs.re.kr/handle/8788114/7650
DOI
10.1039/d0cp02693j
ISSN
1463-9076
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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