Extracting frequency-frequency correlation function from two-dimensional infrared spectroscopy: Peak shift measurement

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1 Citation (Scopus)

Abstract

Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the timedependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2DIR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.

Original languageEnglish
Pages (from-to)3391-3396
Number of pages6
JournalBulletin of the Korean Chemical Society
Volume33
Issue number10
DOIs
Publication statusPublished - 2012 Oct 20
Externally publishedYes

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Infrared spectroscopy
Vibrational spectra
Molecules

Keywords

  • 2D-IR peak shift
  • Fast data acquisition
  • Frequency-Frequency correlation function(FFCF)
  • Two-dimensional infrared spectroscopy (2D-IR)

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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title = "Extracting frequency-frequency correlation function from two-dimensional infrared spectroscopy: Peak shift measurement",
abstract = "Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the timedependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2DIR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.",
keywords = "2D-IR peak shift, Fast data acquisition, Frequency-Frequency correlation function(FFCF), Two-dimensional infrared spectroscopy (2D-IR)",
author = "Kyungwon Kwak",
year = "2012",
month = "10",
day = "20",
doi = "10.5012/bkcs.2012.33.10.3391",
language = "English",
volume = "33",
pages = "3391--3396",
journal = "Bulletin of the Korean Chemical Society",
issn = "0253-2964",
publisher = "Wiley-Blackwell",
number = "10",

}

TY - JOUR

T1 - Extracting frequency-frequency correlation function from two-dimensional infrared spectroscopy

T2 - Peak shift measurement

AU - Kwak, Kyungwon

PY - 2012/10/20

Y1 - 2012/10/20

N2 - Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the timedependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2DIR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.

AB - Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the timedependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2DIR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.

KW - 2D-IR peak shift

KW - Fast data acquisition

KW - Frequency-Frequency correlation function(FFCF)

KW - Two-dimensional infrared spectroscopy (2D-IR)

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JO - Bulletin of the Korean Chemical Society

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