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Absorption and emission properties of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential
Author(s) -
Anjali Bai A.,
Suresh Cherumuttathu H.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26193
Subject(s) - substituent , time dependent density functional theory , stokes shift , excited state , chemistry , density functional theory , ground state , absorption (acoustics) , gallium , fluorescence , computational chemistry , atomic physics , materials science , stereochemistry , physics , quantum mechanics , composite material , organic chemistry
Substituent effect for a series of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (Mq3) of aluminum, gallium, and indium are investigated using density functional theory (DFT) for the ground state properties and the time‐dependent version of DFT (TDDFT) for their absorption and emission properties. A comparison between the ground state energy of mer and fac isomers of all the complexes revealed that the mer configuration is always more stable than fac . The substituent effect is significantly reflected at the fluorescence maximum (λ F ) values whereas the effect is moderate at the absorption maximum (λ abs ) values. The molecular electrostatic potential (MESP) at the metal center ( V M ) and the most electron rich region indicated by MESP minimum ( V min ), located at the oxygen of phenoxide ring exhibit excellent correlations with the λ F and Stokes shift (λ F −λ abs ) values. The study suggests the use of Stokes shift as an experimental quantity to measure the excited state substituent effect while the V min or V M emerge as theoretical quantities to measure the same.