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Kim, Yung Sam
Ultrafast 2D IR Spectroscopy Lab
Research Interests
  • 2D IR, chemical exchange of H-bond, fast reaction dynamics, protein dynamics

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Two-dimensional infrared investigation of N-acetyl tryptophan methyl amide in solution

Cited 24 times inthomson ciCited 22 times inthomson ci
Title
Two-dimensional infrared investigation of N-acetyl tryptophan methyl amide in solution
Author
Bagchi, SayanKim, Yung SamCharnley, Adam K.Smith, Amos B., IIIHochstrasser, Robin M.
Issue Date
2007-03
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY B, v.111, no.11, pp.3010 - 3018
Abstract
The linear infrared and two-dimensional infrared (2DIR) spectra in the amide-I region of N-acetyl tryptophan methyl amide (NATMA) in solvents of varying polarity are reported. The two amide-I transitions have been assigned unambiguously by using 13C isotopic substitution of the carbonyl group. The. amide unit at the amino end shows a lower transition frequency in CH2Cl2 and methanol, while the acetyl end has a lower transition frequency in D2O. Multiple conformers exist in CH 2Cl2 and methanol, but only one conformer is evident in D2O. The 2D IR cross peaks from the intermode coupling yield off-diagonal anharmonicities 2.5 ± 0.5, 3.25 ± 0.5, and 3.0 ± 0.5 cm-1 in CH2Cl2, methanol, and D2O, respectively, which by simple matrix diagonalization yield the coupling constants 8.0 ± 0.5, 8.0 ± 1.0, and 5.5 ± 1.0 cm-1. The major conformer in CH2Cl2 corresponds to a C7 structure, in agreement with that found in the gas phase [Dian, B.C.; Longarte, A.; Mercier, S.; Evans, D. A.; Wales, D. J.; Zwier, T. S. J. Chem. Phys. 2002, 117, 10688-10702] with intramolecular hydrogen bonding between the acetyl end C=O and the amino end N-H. The backbone dihedral angles (φ, ψ) are determined to be in the ranges of (-55 ± 5°, 30 ± 5°), (120 ± 10°, -20 ± 10°), and (±160 ± 10°, ± 75 ± 10°) in CH2Cl 2, methanol, and D2O, respectively.
URI
https://scholarworks.unist.ac.kr/handle/201301/8950
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=34047211423
DOI
10.1021/jp067348m
ISSN
1520-6106
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CHM_Journal Papers
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