Clarification of isomeric structures and the effect of intermolecular interactions in blue-emitting aluminum complex Alq(3) using first-principles Al-27 NMR calculations

Suzuki F; Nishiyama Y; Kaji H

Chemical Physics Letters, Vol.605, 1-4, 2014

DOI10.1016/j.cplett.2014.05.015 Export Citation

Clarification of isomeric structures and the effect of intermolecular interactions in blue-emitting aluminum complex Alq(3) using first-principles Al-27 NMR calculations

Suzuki F, Nishiyama Y, Kaji H

We have performed structure analysis of the blue-emitting aluminum complex Alq(3) using Al-27 NMR and gauge-including projector-augmented wave calculations. The results clearly show that Al-27 NMR spectra are insensitive to intermolecular interactions, thus providing a means of carrying out precise intramolecular structure determination. The key determinant of the blue-shifted emission of Alq(3) is the facial isomerization. (C) 2014 Elsevier B.V. All rights reserved.