TY - JOUR
T1 - Molecular orbital study on the ground and excited states of methyl substituted tris(8-hydroxyquinoline) aluminum(III)
AU - Han, Young Kyu
AU - Lee, Sang Uck
PY - 2002/11/25
Y1 - 2002/11/25
N2 - We have calculated the absorption and emission energies for methyl substituted tris(8-hydroxyquinoline)aluminum (III), Almq3, molecules at the ZINDO, CIS, and TD-DFT levels of theory. The excited-state geometries were optimized at the ab initio CIS level. The TD-DFT method provides the most reliable results for the absorption (S0 → S1) and emission (S1 → S0) transition energies, provided hybrid functionals are used. Moreover, the TD-DFT calculations reliably estimate the changes of absorption and emission λmax values upon methyl substitution, with errors of 0.7% and 1.4%, respectively. The Stokes shifts calculated at the TD-DFT level agree very well with the experimental data.
AB - We have calculated the absorption and emission energies for methyl substituted tris(8-hydroxyquinoline)aluminum (III), Almq3, molecules at the ZINDO, CIS, and TD-DFT levels of theory. The excited-state geometries were optimized at the ab initio CIS level. The TD-DFT method provides the most reliable results for the absorption (S0 → S1) and emission (S1 → S0) transition energies, provided hybrid functionals are used. Moreover, the TD-DFT calculations reliably estimate the changes of absorption and emission λmax values upon methyl substitution, with errors of 0.7% and 1.4%, respectively. The Stokes shifts calculated at the TD-DFT level agree very well with the experimental data.
UR - http://www.scopus.com/inward/record.url?scp=0037175348&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)01460-4
DO - 10.1016/S0009-2614(02)01460-4
M3 - Article
AN - SCOPUS:0037175348
SN - 0009-2614
VL - 366
SP - 9
EP - 16
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -