Asymmetric unit of L-His+5NU−. The displacement ellipsoids are drawn at the 50% probability level (Mercury 2.4 (Ref. 43)).
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)).
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).
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.
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.
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.
Crystallographic data for L-His+5NU−.
Hydrogen-bonding geometry (Å, degrees) of the L-His+5NU− salt.
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.
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.
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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