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Experimental and Theoretical Determination of Electronic State Energies of Naphthanilides
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Abstract
Experimental absorption spectra of a -and β-naphthanilide derivatives in the vapour phase and in MCH solution are interpreted on basis of calculations performed using the INDO/S-CI method. The ground state geometries have been optimised with the PM3 parameterisation method. The calculated values of the lowest triplet state T1 as well as energy differences of the T1 → Tn transitions have been compared with measured data determined from the phosphorescence and picosecond transient absorption spectra. For SO → Sn and T1 → Tn transitions, a good agreement is noticed between the experimental and calculated energy values. An additional band observed in the total luminescence spectrum at 77 K, is interpreted as due to the emission of the double H-bonded imidol dimer formed in the excited state. -PACS: 31.70 Dk, 33.50 Dg
Title: Experimental and Theoretical Determination of Electronic State Energies of Naphthanilides
Description:
Abstract
Experimental absorption spectra of a -and β-naphthanilide derivatives in the vapour phase and in MCH solution are interpreted on basis of calculations performed using the INDO/S-CI method.
The ground state geometries have been optimised with the PM3 parameterisation method.
The calculated values of the lowest triplet state T1 as well as energy differences of the T1 → Tn transitions have been compared with measured data determined from the phosphorescence and picosecond transient absorption spectra.
For SO → Sn and T1 → Tn transitions, a good agreement is noticed between the experimental and calculated energy values.
An additional band observed in the total luminescence spectrum at 77 K, is interpreted as due to the emission of the double H-bonded imidol dimer formed in the excited state.
-PACS: 31.
70 Dk, 33.
50 Dg.
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