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Amplification of the linear and nonlinear optical response of a chiral molecular crystal
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Image of FIG. 1.
FIG. 1.

Asymmetric unit of L-His+5NU. The displacement ellipsoids are drawn at the 50% probability level (Mercury 2.4 (Ref. 43)).

Image of FIG. 2.
FIG. 2.

Guest-host structure of L-His+5NU. The anions (blue) are encapsulated between the cationic layers (red) in a polar herringbone motif along the b axis (Mercury 2.4 (Ref. 43)).

Image of FIG. 3.
FIG. 3.

Results from a least-squares fit using the Rietveld method: experimental powder diffraction pattern (green); simulated diffraction pattern using the Rietveld method (dark-blue); difference between the observed and calculated intensities (red), and corresponding Bragg positions (blue).

Image of FIG. 4.
FIG. 4.

Difference density plot (isovalue 0.004) between ground and excited state (S1-S0) of L-His+5NU obtained from a TD-DFT (X3LYP/6-311++G**) calculation. Blue indicates positive values and red negative values.

Image of FIG. 5.
FIG. 5.

Upper panels: Fourier-transform infrared (FTIR) and VCD spectra of L-His+5NU and L-His+Cl obtained with KBr pellet technique. Lower panels: Calculated IR and VCD spectra for L-His+5NU using DFT/X3LYP/6-311++G** level of theory. Some of the peaks are scaled for clear comparison with the experimental spectrum.

Image of FIG. 6.
FIG. 6.

Optical absorption spectra of L-His+ (dashed-red), obtained with an acidic H2O solution; 5NU (blue), obtained from a basic H2O solution; and the salt: L-His+5NU, obtained with a 1 mm thin-film deposited in a 1 mm thick CaF2 window. Calculated spectra were obtained at the TD-DFT/X3LYP/6-311++G** level of theory. Inset: enhanced range of the experimental spectrum of the thin-film of the salt to elucidate the presence of the band at 550 nm. Due to low intensity of the bands of the ionic salt, the extinction coefficients for the chromophores are scaled in intensity for clear comparison.


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Table I.

Crystallographic data for L-His+5NU.

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Table II.

Hydrogen-bonding geometry (Å, degrees) of the L-His+5NU salt.

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Table III.

Theoretical values of the full β tensor coefficients (a.u.) for the 5NU anion, for the L-His+ cation and for an interacting pair of ions, in a molecular reference frame.

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Table IV.

Calculated susceptibility components (pm/V) for L-His+5NU with L-L and W-B local field factors using as microscopic chromophoric unit a pair of interacting ions (L-His+5NU). Figure of merit M IJK (pm2/V2) for the phase-matchable components of d using W-B values.

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Table V.

Results of a TD-DFT//X3LYP/6-311++G** calculation on the salt and the individual building blocks for the five lowest excited states.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Amplification of the linear and nonlinear optical response of a chiral molecular crystal