Computational Studies on Blue and Red Ultramarines

The ultramarines are among the most widely used pigments since the antiquity till present times. Their color stems from the frequently unstable polysulfide chromophores, notably blue S3– radical, embedded in the protective aluminosilicate matrix of sodalite lattice. Despite many experimental studies, the characterization of ultramarines is still incomplete. In this talk, I will show the first DFT results (structural, magnetic and optical) obtained for realistic periodic and large cluster models of ultramarines, containing yellow S2–, blue S3– and red S4 chromophores.

Zoom: https://dipc-org.zoom.us/j/92183736169
YouTube: https://youtube.com/live/RxTfjwwxAw8