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Enhancement and de-enhancement effects in vibrational resonance Raman optical activity
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10.1063/1.3300069
/content/aip/journal/jcp/132/4/10.1063/1.3300069
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3300069
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Optimized structures (B3LYP/TZVP) (top) and graphical representation (bottom) of -naproxen (left-hand side) and -naproxen- (right-hand side).

Image of FIG. 2.
FIG. 2.

The experimental (left-hand side; reproduced after Ref. 2) and calculated (B3LYP/TZVP) (right-hand side) absorption spectra of -naproxen- obtained with empirically shifted excitation energies.

Image of FIG. 3.
FIG. 3.

Top: the experimental RROA (left-hand side) and RR (right-hand side) spectra of -naproxen-, which were reproduced from the data given in Ref. 2. middle: the off-resonance DCPI ROA (bottom; left-hand side) and Raman (bottom; right-hand side) spectra (B3LYP/TZVP) of -naproxen- obtained with a laser wavelength of 514.5 nm. Bottom: the calculated DCPI RROA (left-hand side) and RR (right-hand side) spectra (B3LYP/TZVP) of -naproxen- obtained with an excitation wavelength of 302 nm.

Image of FIG. 4.
FIG. 4.

Graphical representation of the normal modes at 1400, 1520, and .

Image of FIG. 5.
FIG. 5.

The calculated DCPI RROA (left-hand side) and RR (right-hand side) spectra of -naproxen-, obtained with an excitation wavelength of 325 nm employing the excitation energies obtained with TD-DFT (B3LYP/TZVP) (top) and the empirically shifted excitation energies (bottom).

Image of FIG. 6.
FIG. 6.

The simulated (B3LYP/TZVP) DCPI RROA excitation profile of -naproxen considering the first two excited electronic states.

Image of FIG. 7.
FIG. 7.

The molecular orbitals (B3LYP/TZVP) of -naproxen involved in the two electronic excitations considered in this work.

Image of FIG. 8.
FIG. 8.

The calculated (B3LYP/TZVP) DCPI RROA excitation profiles of the normal mode at of -naproxen considering the first (top), the second (middle), and both electronic states (bottom). “real” indicates the contribution containing the real, “imag” containing the imaginary part of the line shape function to the total (“both”) RROA intensity.

Image of FIG. 9.
FIG. 9.

The calculated (B3LYP/TZVP) DCPI RROA excitation profiles of the normal mode of -naproxen obtained from the (top and middle) and the (bottom) invariants considering the first (“first state”), second (“second state”), and both (“both states”) electronic states.

Image of FIG. 10.
FIG. 10.

The calculated (B3LYP/TZVP) DCPI RR excitation profiles of the normal mode of -naproxen considering the first (top), the second (middle), and both electronic states (bottom). “real” indicates the contribution arising from the real, “imag” from the imaginary parts of the line shape function to the total (“both”) RR intensity.

Image of FIG. 11.
FIG. 11.

The simulated (B3LYP/TZVP) DCPI RROA excitation profile of -naproxen considering the first two excited electronic states with empirically shifted excitation energies.

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/content/aip/journal/jcp/132/4/10.1063/1.3300069
2010-01-28
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Enhancement and de-enhancement effects in vibrational resonance Raman optical activity
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3300069
10.1063/1.3300069
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