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Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study

The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO2 and -PhNO2) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH2 and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.

Electronic Structure, Internal Quantum Efficiency, Luminescence, Phosphorescence and Photophysical Properties

Dereje Fedasa, Dunkana Negussa, Alemu Talema. (2020). Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. International Journal of Computational and Theoretical Chemistry, 8(2), 27-39.

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