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Quantification of transition dipole strengths using 1D and 2D spectroscopy for the identification of molecular structures via exciton delocalization: Application to α-helices
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10.1063/1.4764861
/content/aip/journal/jcp/137/18/10.1063/1.4764861
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/18/10.1063/1.4764861
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Illustration of the effects of coupling on transition dipole strengths, frequencies and intensities in 1D and 2D IR spectra. (a) Two carbonyl groups at angle 25° separated by distance d. (b) Simulated absorbance spectrum of the carbonyls shown in (a) in the uncoupled (solid line) and coupled (dashed line) regime. (c) Simulated absorbance spectrum and (d) diagonal slice of simulated 2D IR spectrum of two near degenerate parallel (θ = 0) oscillators. In (c) and (d) uncoupled and coupled regimes are shown by solid and dashed lines, respectively.

Image of FIG. 2.
FIG. 2.

Spectra of 1,3-cyclohexanedione. (a) Absorptive 2D IR spectrum. (b) Diagonal slice of the absorptive 2D IR spectrum measured at 107 mM (black lines) and 27 mM (red lines), full (solid lines) and 22% (dashed lines) intensity of the pump beam. Blue line presents the result of the measurement at 107 mM and full intensity but with intentionally misaligned pump beam. (c) Absorbance spectrum at 107 mM (black line) and 27 mM (red line). (d) Calculated d(ω) (line assignment is the same as in (b)).

Image of FIG. 3.
FIG. 3.

Spectra of NMA. (a) Absorptive 2D IR spectrum. (b) Diagonal slice of the absorptive 2D IR spectrum. (c) Absorbance spectrum. (d) Calculated d(ω).

Image of FIG. 4.
FIG. 4.

Absorptive 2D IR spectra of AKA peptide measured at (a) 60 °C, (b) 23 °C, and (c) 6 °C.

Image of FIG. 5.
FIG. 5.

Spectra of AKA peptide at different temperatures. (a) Diagonal slice of the absorptive 2D IR spectrum at 60 °C (red line), 23 °C (blue line), and 6 °C (black line). (b) Absorbance spectrum. (c) Calculated d(ω). Line assignment in (b) and (c) is the same as in (a).

Image of FIG. 6.
FIG. 6.

Derived spectra for AKA α-helix. (a) Diagonal slice of the absorptive 2D IR spectrum at 23 °C (blue line) and 6 °C (black line). (b) Absorbance spectrum. (c) Calculated d(ω). Line assignment in (b) and (c) is the same as in (a).

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/content/aip/journal/jcp/137/18/10.1063/1.4764861
2012-11-14
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantification of transition dipole strengths using 1D and 2D spectroscopy for the identification of molecular structures via exciton delocalization: Application to α-helices
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/18/10.1063/1.4764861
10.1063/1.4764861
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