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Synthesis, Characterization and DFT Calculation of 4-fluorophenyl Substituted tris(8-hydroxyquinoline)aluminum(III) Complexes

Synthesis, Characterization and DFT Calculation of 4-fluorophenyl Substituted tris(8-hydroxyquinoline)aluminum(III) Complexes

Fakhreldin O Suliman, Isehaq Al-Nafai, Saleh N Al-Busafi

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:66-72.

PMID: 24036308

Abstract:

New 4-fluorophenyl substituted 8-hydroxyquinoline derivatives, 5-(4-fluorophenyl)quinolin-8-ol and 5,7-bis(4-fluorophenyl)quinolin-8-ol, were synthesized and characterized by spectroscopic methods. The aluminum complexes of 5-(4-fluorophenyl)quinolin-8-ol (AlQF) and of 5,7-bis(4-fluorophenyl)quinolin-8-ol (AlQF2) exhibit strong fluorescence emission centered at 525 nm and 530 nm respectively. The quantum yield of both complexes were enhanced compared to the parent tris(8-hydroxyquinolinato)aluminum(III) complex. Electronic structures and photophysical properties of the new complexes were investigated theoretically by ab initio and density functional theory (DFT) and time dependent DFT (TD-DFT). Geometries of the ground state (S0) and the first excited state (S1) of the new complexes were optimized at the B3LYP/6-31G(d) functional and configuration interaction singles (CIS) method respectively. The aryl substituents were found to contribute significantly to the frontier molecular orbitals (FMOs). We have observed that in both cases the lowest occupied molecular orbital (LUMO) energy decreases while the energy of the highest occupied molecular orbital is slightly increased. The most significant increase was observed for AlQF2.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP2085338	Tris-(8-hydroxyquinoline)aluminum		2085-33-8	Price

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