 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
journal menu
![[Figure 3]](gw5012fig3mag.jpg)
|
|
Figure 3
(a) Experimental UV–vis spectra of bianthrone measured as a function of pressure, listed on the far right in GPa. The bands labelled `A' and `B' are discussed in the text. (b) Calculated spectra of the yellow phase of bianthrone containing the folded conformation of the molecule. The spectra were calculated using CASTEP on the basis of geometry optimizations of the ambient-pressure and 6.5 GPa crystal structures using plane-wave DFT. The ambient-pressure spectrum is shown as a full line, the 6.5 GPa spectrum as a dotted line. |
![[Figure 3]](gw5012fig3.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
