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Table 8 The computed emitting energy (ET1/eV) and the E gap between S1 and T1 states (ΔES1-T1/eV) together with the transition electric dipole moment in the S0 to S1 transition (μS1/Debye)

From: Geometry, reactivity descriptors, light harvesting efficiency, molecular radii, diffusion coefficient, and oxidation potential of RE(I)(CO)3Cl(TPA-2, 2′-bipyridine) in DSSC application: DFT/TDDFT study

 

ET1 (eV)

ΔES1-T1(eV)

μS1(Debye)

Complex

1.5815

1.174

6.3

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BMC Chemistry

ISSN: 2661-801X

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