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![[Figure 6]](vp3047fig6mag.jpg)
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Figure 6
Raman spectra of BETS2AuCl2 and (n-C4H9)4NAuCl2 measured using each single crystal [TBA = (n-C4H9)4N]. The notation of DFT indicate calculated spectra using the DFT and X-ray-observed structures (Braunstein et al., 1986  ; CCDC deposition No. 1144967). Parallel (∥) and perpendicular (⊥) symbols indicate that the polarization angles are parallel with and perpendicular to the molecular long axis of AuCl2− ions in the sample crystals, respectively. The peaks with asterisks (*) and sharps (#) indicate those assigned to AuCl2− (symmetric stretching vibration modes; Braunstein & Clark, 1973) and BETS species, respectively. The remaining peaks with no symbols are assigned to TBA cations. The DFT-calculated peaks are located at higher wavenumbers than those observed by ca 70 cm−1. Considering that the DFT calculation of the spectra was carried out based on the X-ray-observed molecular structures, they are consistent with the observed spectra in an acceptable manner. |
![[Figure 6]](vp3047fig6.jpg)
 | STRUCTURAL CHEMISTRY |
ISSN: 2053-2296
