Communication: Polarization-angle-scanning two-dimensional infrared spectroscopy of antiparallel β-sheet polypeptide: Additional dimensions in two-dimensional optical spectroscopy

Jun Ho Choi, Minhaeng Cho

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A theoretical description of polarization-angle-scanning (PAS) two-dimensional infrared (2DIR) spectroscopy, where the incident beam polarization directions are considered to be novel dimensions in coherent two-dimensional (2D) optical spectroscopy, is presented. To shed light on the underlying principles and to illustrate a potential use of this measurement method, we investigate the PAS 2DIR spectroscopy of an alanine-based antiparallel β-sheet, using the relationships between cross-peak amplitudes and incident beam polarization directions and carrying out numerical simulations. The numerically simulated PAS 2DIR spectra of the antiparallel β-sheet show that the magnitude and sign of the cross peak reflecting the correlation between the two characteristic amide I vibrations change for varying beam polarization directions. This suggests that each individual cross peak in a given 2D spectrum can be selectively eliminated with an appropriate beam polarization configuration, which in turn provides information on the transition dipole angle and possibly on the structure of coupled multichromophoric systems. This novel measurement method combining the polarization-angle-scanning technique with 2D vibrational or electronic spectroscopy would be a useful tool for probing structural changes of nonequilibrium molecular systems and to investigate transfers of population and coherence by monitoring the time-dependent changes of angles between transition dipoles.

Original languageEnglish
Article number241102
JournalJournal of Chemical Physics
Volume133
Issue number24
DOIs
Publication statusPublished - 2010 Dec 28

Fingerprint

polypeptides
Infrared spectroscopy
Spectrum Analysis
communication
infrared spectroscopy
Polarization
Scanning
Peptides
scanning
Communication
polarization
spectroscopy
Vibration
Amides
Alanine
Spectroscopy
dipoles
Optical spectroscopy
alanine
amides

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

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title = "Communication: Polarization-angle-scanning two-dimensional infrared spectroscopy of antiparallel β-sheet polypeptide: Additional dimensions in two-dimensional optical spectroscopy",
abstract = "A theoretical description of polarization-angle-scanning (PAS) two-dimensional infrared (2DIR) spectroscopy, where the incident beam polarization directions are considered to be novel dimensions in coherent two-dimensional (2D) optical spectroscopy, is presented. To shed light on the underlying principles and to illustrate a potential use of this measurement method, we investigate the PAS 2DIR spectroscopy of an alanine-based antiparallel β-sheet, using the relationships between cross-peak amplitudes and incident beam polarization directions and carrying out numerical simulations. The numerically simulated PAS 2DIR spectra of the antiparallel β-sheet show that the magnitude and sign of the cross peak reflecting the correlation between the two characteristic amide I vibrations change for varying beam polarization directions. This suggests that each individual cross peak in a given 2D spectrum can be selectively eliminated with an appropriate beam polarization configuration, which in turn provides information on the transition dipole angle and possibly on the structure of coupled multichromophoric systems. This novel measurement method combining the polarization-angle-scanning technique with 2D vibrational or electronic spectroscopy would be a useful tool for probing structural changes of nonequilibrium molecular systems and to investigate transfers of population and coherence by monitoring the time-dependent changes of angles between transition dipoles.",
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N2 - A theoretical description of polarization-angle-scanning (PAS) two-dimensional infrared (2DIR) spectroscopy, where the incident beam polarization directions are considered to be novel dimensions in coherent two-dimensional (2D) optical spectroscopy, is presented. To shed light on the underlying principles and to illustrate a potential use of this measurement method, we investigate the PAS 2DIR spectroscopy of an alanine-based antiparallel β-sheet, using the relationships between cross-peak amplitudes and incident beam polarization directions and carrying out numerical simulations. The numerically simulated PAS 2DIR spectra of the antiparallel β-sheet show that the magnitude and sign of the cross peak reflecting the correlation between the two characteristic amide I vibrations change for varying beam polarization directions. This suggests that each individual cross peak in a given 2D spectrum can be selectively eliminated with an appropriate beam polarization configuration, which in turn provides information on the transition dipole angle and possibly on the structure of coupled multichromophoric systems. This novel measurement method combining the polarization-angle-scanning technique with 2D vibrational or electronic spectroscopy would be a useful tool for probing structural changes of nonequilibrium molecular systems and to investigate transfers of population and coherence by monitoring the time-dependent changes of angles between transition dipoles.

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