Theoretical Study of the Spectral and Charge-Transport Parameters of an Electron-Transporting Material Bis(10-hydroxybenzo[h]qinolinato)beryllium (Bebq2)

• Published in: Journal of physical chemistry. C Vol. 119; no. 48; pp. 26817 - 26827
• Main Authors: Freidzon, Alexandra Ya, Safonov, Andrei A, Bagaturyants, Alexander A
• Format: Journal Article
• Language: English
• Published: American Chemical Society 03.12.2015
• Subjects: absorption; beryllium; electron transfer; energy; ligands; luminescence

The multireference XMCQDPT2/CASSCF method is used to get insight into the charge transport mechanism of bis­(10-hydroxybenzo­[h]­quinolinato)­beryllium (Bebq2) and to explain some features of its light absorption and emission in monomeric and dimeric forms. Energy profiles corresponding to electron...