Theory of emission state of tris (8-quinolinolato) aluminum and its related compounds
M Sugimoto, S Sakaki, K Sakanoue… - Journal of Applied …, 2001 - pubs.aip.org
Fluorescence of fac-AlQ 3 (Q= 8-quinolinolato), mer-AlQ 3, mer-Al (mQ) 3 (mQ= 4-methyl-8-
quinolinolato), and BeQ 2 were investigated with electronic structure calculations. The
molecular structure of the first singlet excited state (the emission state) was optimized with
the ab initio “configuration interaction with single excitations”(CIS) method. Ab initio CIS and
semiempirical “Zerner's intermediate neglect of differential overlap”(ZINDO) methods were
used to calculate the emission energies (ΔE) and also the corresponding absorption …
quinolinolato), and BeQ 2 were investigated with electronic structure calculations. The
molecular structure of the first singlet excited state (the emission state) was optimized with
the ab initio “configuration interaction with single excitations”(CIS) method. Ab initio CIS and
semiempirical “Zerner's intermediate neglect of differential overlap”(ZINDO) methods were
used to calculate the emission energies (ΔE) and also the corresponding absorption …
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